2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline

C52H63Cl3N10O3S2 — CID 161108868

IUPAC2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline
SMILESCC(C)c1ccc(N)cc1.CC(C)c1ccc(NC(=O)CCl)cc1.CCn1c(-c2cccnc2)n[nH]c1=S.CCn1c(SCC(=O)Cc2ccc(C(C)C)cc2)nnc1-c1cccnc1.O=C(Cl)CCl
InChIInChI=1S/C21H24N4OS.C11H14ClNO.C9H10N4S.C9H13N.C2H2Cl2O/c1-4-25-20(18-6-5-11-22-13-18)23-24-21(25)27-14-19(26)12-16-7-9-17(10-8-16)15(2)3;1-8(2)9-3-5-10(6-4-9)13-11(14)7-12;1-2-13-8(11-12-9(13)14)7-4-3-5-10-6-7;1-7(2)8-3-5-9(10)6-4-8;3-1-2(4)5/h5-11,13,15H,4,12,14H2,1-3H3;3-6,8H,7H2,1-2H3,(H,13,14);3-6H,2H2,1H3,(H,12,14);3-7H,10H2,1-2H3;1H2
InChIKeyUJKVYFQLYPBPLQ-UHFFFAOYSA-N
MW1046.64 g/mol
LogP12.78
Rot. Bonds15

About 2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline

2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline (PubChem CID 161108868) has the molecular formula C52H63Cl3N10O3S2 and a molecular weight of 1046.64 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline.

Molecular Properties

Compound Name2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline
PubChem CID161108868
Molecular FormulaC52H63Cl3N10O3S2
Molecular Weight1046.64 g/mol
Exact Mass1044.36
IUPAC Name2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline
SMILESCC(C)c1ccc(N)cc1.CC(C)c1ccc(NC(=O)CCl)cc1.CCn1c(-c2cccnc2)n[nH]c1=S.CCn1c(SCC(=O)Cc2ccc(C(C)C)cc2)nnc1-c1cccnc1.O=C(Cl)CCl
InChIInChI=1S/C21H24N4OS.C11H14ClNO.C9H10N4S.C9H13N.C2H2Cl2O/c1-4-25-20(18-6-5-11-22-13-18)23-24-21(25)27-14-19(26)12-16-7-9-17(10-8-16)15(2)3;1-8(2)9-3-5-10(6-4-9)13-11(14)7-12;1-2-13-8(11-12-9(13)14)7-4-3-5-10-6-7;1-7(2)8-3-5-9(10)6-4-8;3-1-2(4)5/h5-11,13,15H,4,12,14H2,1-3H3;3-6,8H,7H2,1-2H3,(H,13,14);3-6H,2H2,1H3,(H,12,14);3-7H,10H2,1-2H3;1H2
InChIKeyUJKVYFQLYPBPLQ-UHFFFAOYSA-N
XLogP12.78
TPSA179.36 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.64
LogP ≤ 512.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline with MolForge

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Launch Full Analysis

Related Compounds

1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 146945409
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethynylphenyl)acetamide
CID 126626347
N-(4-aminophenyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1173930
1-[[4-ethyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one
CID 146868230
N-(2-chloro-3-pyridinyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17262883
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 1071824
N-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1315316
2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 78793344
2-[[4-[(4-fluorophenyl)methyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006451
2-[[4-ethyl-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 90369414
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 52991821
4-[[2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521864

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline?
The IUPAC name of 2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline (CID 161108868) is 2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline.
What is the SMILES notation for 2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline?
The canonical SMILES for 2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline is CC(C)c1ccc(N)cc1.CC(C)c1ccc(NC(=O)CCl)cc1.CCn1c(-c2cccnc2)n[nH]c1=S.CCn1c(SCC(=O)Cc2ccc(C(C)C)cc2)nnc1-c1cccnc1.O=C(Cl)CCl.
What is the InChIKey of 2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline?
The InChIKey is UJKVYFQLYPBPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.C11H14ClNO.C9H10N4S.C9H13N.C2H2Cl2O/c1-4-25-20(18-6-5-11-22-13-18)23-24-21(25)27-14-19(26)12-16-7-9-17(10-8-16)15(2)3;1-8(2)9-3-5-10(6-4-9)13-11(14)7-12;1-2-13-8(11-12-9(13)14)7-4-3-5-10-6-7;1-7(2)8-3-5-9(10)6-4-8;3-1-2(4)5/h5-11,13,15H,4,12,14H2,1-3H3;3-6,8H,7H2,1-2H3,(H,13,14);3-6H,2H2,1H3,(H,12,14);3-7H,10H2,1-2H3;1H2.
What are the key properties of 2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline?
2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline has a molecular weight of 1046.64 g/mol, XLogP of 12.78, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetyl chloride;2-chloro-N-(4-propan-2-ylphenyl)acetamide;4-ethyl-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione;1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-propan-2-ylphenyl)propan-2-one;4-propan-2-ylaniline is sourced from PubChem (CID 161108868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).