N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide

C22H25ClN4OS2 — CID 21013571

IUPACN-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(CSc2ccc(C)cc2)n1CC)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN4OS2/c1-4-19(21(28)24-17-8-6-7-16(23)13-17)30-22-26-25-20(27(22)5-2)14-29-18-11-9-15(3)10-12-18/h6-13,19H,4-5,14H2,1-3H3,(H,24,28)
InChIKeyHQECTPQDWNQIOD-UHFFFAOYSA-N
MW461.06 g/mol
LogP6.06
Rot. Bonds9

About N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide

N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 21013571) has the molecular formula C22H25ClN4OS2 and a molecular weight of 461.06 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
PubChem CID21013571
Molecular FormulaC22H25ClN4OS2
Molecular Weight461.06 g/mol
Exact Mass460.12
IUPAC NameN-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
SMILESCCC(Sc1nnc(CSc2ccc(C)cc2)n1CC)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN4OS2/c1-4-19(21(28)24-17-8-6-7-16(23)13-17)30-22-26-25-20(27(22)5-2)14-29-18-11-9-15(3)10-12-18/h6-13,19H,4-5,14H2,1-3H3,(H,24,28)
InChIKeyHQECTPQDWNQIOD-UHFFFAOYSA-N
XLogP6.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.06
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide with MolForge

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Related Compounds

2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 21013519
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)butanamide
CID 21013527
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013320
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 21013393
ethyl 5-[2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]-1-methylpyrazole-4-carboxylate
CID 21013544
(2S)-N-(3-chlorophenyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 92674766
N-(2-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21013807
N-(3-chloro-4-methylphenyl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 21012749
2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 21013316
N-(3-chlorophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013867
2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylacetamide
CID 21013395
(2R)-N-(3-chlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1164217

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 21013571) is N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide is CCC(Sc1nnc(CSc2ccc(C)cc2)n1CC)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide?
The InChIKey is HQECTPQDWNQIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS2/c1-4-19(21(28)24-17-8-6-7-16(23)13-17)30-22-26-25-20(27(22)5-2)14-29-18-11-9-15(3)10-12-18/h6-13,19H,4-5,14H2,1-3H3,(H,24,28).
What are the key properties of N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide?
N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 461.06 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 21013571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).