2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide

C12H14ClN5O2S — CID 21000004

IUPAC2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nncn2N)cc1Cl
InChIInChI=1S/C12H14ClN5O2S/c1-7(21-12-17-15-6-18(12)14)11(19)16-8-3-4-10(20-2)9(13)5-8/h3-7H,14H2,1-2H3,(H,16,19)
InChIKeyVFRGDARKFRUBOH-UHFFFAOYSA-N
MW327.80 g/mol
LogP1.77
Rot. Bonds5

About 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide

2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide (PubChem CID 21000004) has the molecular formula C12H14ClN5O2S and a molecular weight of 327.80 g/mol. Its IUPAC name is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
PubChem CID21000004
Molecular FormulaC12H14ClN5O2S
Molecular Weight327.80 g/mol
Exact Mass327.06
IUPAC Name2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nncn2N)cc1Cl
InChIInChI=1S/C12H14ClN5O2S/c1-7(21-12-17-15-6-18(12)14)11(19)16-8-3-4-10(20-2)9(13)5-8/h3-7H,14H2,1-2H3,(H,16,19)
InChIKeyVFRGDARKFRUBOH-UHFFFAOYSA-N
XLogP1.77
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 7743521
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7977493
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)propanamide
CID 7743454
N-(3-chloro-4-methoxyphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 43022541
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethoxyphenyl)propanamide
CID 21000012
N-(3-chloro-4-methoxyphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17442471
2-[[4-amino-5-[(3,5-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 24501358
N-(3-chloro-4-methoxyphenyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropanamide
CID 24519135
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9493741
(2S)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)-2-phenylacetamide
CID 7977499
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9310323
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 21000009

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide?
The IUPAC name of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide (CID 21000004) is 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide?
The canonical SMILES for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)Sc2nncn2N)cc1Cl.
What is the InChIKey of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide?
The InChIKey is VFRGDARKFRUBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2S/c1-7(21-12-17-15-6-18(12)14)11(19)16-8-3-4-10(20-2)9(13)5-8/h3-7H,14H2,1-2H3,(H,16,19).
What are the key properties of 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide?
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide has a molecular weight of 327.80 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-4-methoxyphenyl)propanamide is sourced from PubChem (CID 21000004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).