(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide

C16H21ClN4O2S — CID 8574221

IUPAC(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
SMILESCCCCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)n[nH]c1=O
InChIInChI=1S/C16H21ClN4O2S/c1-4-5-9-21-15(23)19-20-16(21)24-11(3)14(22)18-13-8-6-7-12(17)10(13)2/h6-8,11H,4-5,9H2,1-3H3,(H,18,22)(H,19,23)/t11-/m1/s1
InChIKeyGIDSSGZZOPKQKY-LLVKDONJSA-N
MW368.89 g/mol
LogP3.45
Rot. Bonds7

About (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide

(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide (PubChem CID 8574221) has the molecular formula C16H21ClN4O2S and a molecular weight of 368.89 g/mol. Its IUPAC name is (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
PubChem CID8574221
Molecular FormulaC16H21ClN4O2S
Molecular Weight368.89 g/mol
Exact Mass368.11
IUPAC Name(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
SMILESCCCCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)n[nH]c1=O
InChIInChI=1S/C16H21ClN4O2S/c1-4-5-9-21-15(23)19-20-16(21)24-11(3)14(22)18-13-8-6-7-12(17)10(13)2/h6-8,11H,4-5,9H2,1-3H3,(H,18,22)(H,19,23)/t11-/m1/s1
InChIKeyGIDSSGZZOPKQKY-LLVKDONJSA-N
XLogP3.45
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 8574211
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 26011317
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)propanamide
CID 8574203
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)propanamide
CID 16543066
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46621722
N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42974855
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 43015241
N-(3-amino-2-methylphenyl)-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62897712
N-(2-aminophenyl)-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 62882666
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 8574329
(2R)-N-(3-chloro-2-methylphenyl)-2-[3-[3-(diethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 27454820
(2S)-N-(3-acetylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455410

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide?
The IUPAC name of (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide (CID 8574221) is (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide is CCCCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)n[nH]c1=O.
What is the InChIKey of (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide?
The InChIKey is GIDSSGZZOPKQKY-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21ClN4O2S/c1-4-5-9-21-15(23)19-20-16(21)24-11(3)14(22)18-13-8-6-7-12(17)10(13)2/h6-8,11H,4-5,9H2,1-3H3,(H,18,22)(H,19,23)/t11-/m1/s1.
What are the key properties of (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide?
(2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide has a molecular weight of 368.89 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide is sourced from PubChem (CID 8574221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).