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

C20H20ClN5O2S — CID 55424119

IUPACN-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2cnnc2SC(C)C(=O)NC(=O)NCc2ccccc2)cc1Cl
InChIInChI=1S/C20H20ClN5O2S/c1-13-8-9-16(10-17(13)21)26-12-23-25-20(26)29-14(2)18(27)24-19(28)22-11-15-6-4-3-5-7-15/h3-10,12,14H,11H2,1-2H3,(H2,22,24,27,28)
InChIKeyKHBWXMINSAZKLY-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.74
Rot. Bonds6

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

N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 55424119) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID55424119
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC NameN-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2cnnc2SC(C)C(=O)NC(=O)NCc2ccccc2)cc1Cl
InChIInChI=1S/C20H20ClN5O2S/c1-13-8-9-16(10-17(13)21)26-12-23-25-20(26)29-14(2)18(27)24-19(28)22-11-15-6-4-3-5-7-15/h3-10,12,14H,11H2,1-2H3,(H2,22,24,27,28)
InChIKeyKHBWXMINSAZKLY-UHFFFAOYSA-N
XLogP3.74
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(benzylcarbamoyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51236143
2-[[4-(3-acetamidophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(benzylcarbamoyl)propanamide
CID 46574256
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 18227518
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55424011
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 18091837
(2S)-N-(benzylcarbamoyl)-2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8957979
methyl (2R)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate
CID 41038186
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509188
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-2-phenylacetamide
CID 46646466
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 134038781
(2R)-N-(benzylcarbamoyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylpropanamide
CID 40804725
N-(benzylcarbamoyl)-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46672207

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 55424119) is N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2cnnc2SC(C)C(=O)NC(=O)NCc2ccccc2)cc1Cl.
What is the InChIKey of N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KHBWXMINSAZKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-13-8-9-16(10-17(13)21)26-12-23-25-20(26)29-14(2)18(27)24-19(28)22-11-15-6-4-3-5-7-15/h3-10,12,14H,11H2,1-2H3,(H2,22,24,27,28).
What are the key properties of N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 429.93 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 55424119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).