(2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide

C18H18ClN5OS — CID 1115029

IUPAC(2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESC[C@H](Sc1n[nH]c(CNc2ccccc2)n1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H18ClN5OS/c1-12(17(25)21-15-9-5-6-13(19)10-15)26-18-22-16(23-24-18)11-20-14-7-3-2-4-8-14/h2-10,12,20H,11H2,1H3,(H,21,25)(H,22,23,24)/t12-/m0/s1
InChIKeyAOUYCMQUZGTBFW-LBPRGKRZSA-N
MW387.90 g/mol
LogP4.19
Rot. Bonds7

About (2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide

(2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide (PubChem CID 1115029) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is (2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
PubChem CID1115029
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC Name(2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESC[C@H](Sc1n[nH]c(CNc2ccccc2)n1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H18ClN5OS/c1-12(17(25)21-15-9-5-6-13(19)10-15)26-18-22-16(23-24-18)11-20-14-7-3-2-4-8-14/h2-10,12,20H,11H2,1H3,(H,21,25)(H,22,23,24)/t12-/m0/s1
InChIKeyAOUYCMQUZGTBFW-LBPRGKRZSA-N
XLogP4.19
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908329
N-(3-chlorophenyl)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55508900
(2S)-N-(3,5-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7908331
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 51318086
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 24584510
(2R)-2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 42411065
N-(3-chloro-4-cyanophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600609
(2R)-N-(3-chlorophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 135745681
(2S)-N-(3,5-dichlorophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2390270
2-[[5-[(3-chloroanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 3167410
N-(4-ethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51318031
(2S)-N-(3-chlorophenyl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanamide
CID 2617544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide (CID 1115029) is (2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide is C[C@H](Sc1n[nH]c(CNc2ccccc2)n1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
The InChIKey is AOUYCMQUZGTBFW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-12(17(25)21-15-9-5-6-13(19)10-15)26-18-22-16(23-24-18)11-20-14-7-3-2-4-8-14/h2-10,12,20H,11H2,1H3,(H,21,25)(H,22,23,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
(2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide has a molecular weight of 387.90 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide is sourced from PubChem (CID 1115029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).