(3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide

C16H22N4O — CID 96522386

IUPAC(3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide
SMILESCc1ccccc1[C@@H](C)CC(=O)NCCn1cnnc1C
InChIInChI=1S/C16H22N4O/c1-12-6-4-5-7-15(12)13(2)10-16(21)17-8-9-20-11-18-19-14(20)3/h4-7,11,13H,8-10H2,1-3H3,(H,17,21)/t13-/m0/s1
InChIKeyGUMJXYJCPSFGCA-ZDUSSCGKSA-N
MW286.38 g/mol
LogP2.20
Rot. Bonds6

About (3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide

(3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide (PubChem CID 96522386) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide
PubChem CID96522386
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide
SMILESCc1ccccc1[C@@H](C)CC(=O)NCCn1cnnc1C
InChIInChI=1S/C16H22N4O/c1-12-6-4-5-7-15(12)13(2)10-16(21)17-8-9-20-11-18-19-14(20)3/h4-7,11,13H,8-10H2,1-3H3,(H,17,21)/t13-/m0/s1
InChIKeyGUMJXYJCPSFGCA-ZDUSSCGKSA-N
XLogP2.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide?
The IUPAC name of (3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide (CID 96522386) is (3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide.
What is the SMILES notation for (3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide?
The canonical SMILES for (3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide is Cc1ccccc1[C@@H](C)CC(=O)NCCn1cnnc1C.
What is the InChIKey of (3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide?
The InChIKey is GUMJXYJCPSFGCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-6-4-5-7-15(12)13(2)10-16(21)17-8-9-20-11-18-19-14(20)3/h4-7,11,13H,8-10H2,1-3H3,(H,17,21)/t13-/m0/s1.
What are the key properties of (3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide?
(3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide has a molecular weight of 286.38 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylphenyl)-N-[2-(3-methyl-1,2,4-triazol-4-yl)ethyl]butanamide is sourced from PubChem (CID 96522386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).