N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H23ClN4OS2 — CID 19722515

IUPACN-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)n1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C21H23ClN4OS2/c1-13(2)26-20(17-11-28-18-6-4-3-5-16(17)18)24-25-21(26)29-12-19(27)23-15-9-7-14(22)8-10-15/h7-11,13H,3-6,12H2,1-2H3,(H,23,27)
InChIKeyXRRXYGHQRIPKDR-UHFFFAOYSA-N
MW447.03 g/mol
LogP5.85
Rot. Bonds6

About N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19722515) has the molecular formula C21H23ClN4OS2 and a molecular weight of 447.03 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID19722515
Molecular FormulaC21H23ClN4OS2
Molecular Weight447.03 g/mol
Exact Mass446.10
IUPAC NameN-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)n1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1csc2c1CCCC2
InChIInChI=1S/C21H23ClN4OS2/c1-13(2)26-20(17-11-28-18-6-4-3-5-16(17)18)24-25-21(26)29-12-19(27)23-15-9-7-14(22)8-10-15/h7-11,13H,3-6,12H2,1-2H3,(H,23,27)
InChIKeyXRRXYGHQRIPKDR-UHFFFAOYSA-N
XLogP5.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.03
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722557
N-(4-chloro-3-nitrophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722558
methyl 4-(4-chlorophenyl)-2-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19722509
dimethyl 5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 19722553
N-(4-chlorophenyl)-2-[[4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 991960
2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722567
N-(2-chloro-5-nitrophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722556
N-(4-methylphenyl)-2-[[4-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722079
N-(2,5-dimethoxyphenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17269298
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722480
diethyl 3-methyl-5-[[2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19722483
N-(4-bromophenyl)-2-[[4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722176

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19722515) is N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)n1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1csc2c1CCCC2.
What is the InChIKey of N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XRRXYGHQRIPKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS2/c1-13(2)26-20(17-11-28-18-6-4-3-5-16(17)18)24-25-21(26)29-12-19(27)23-15-9-7-14(22)8-10-15/h7-11,13H,3-6,12H2,1-2H3,(H,23,27).
What are the key properties of N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 447.03 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[4-propan-2-yl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19722515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).