2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H16N4O3S — CID 95795012

IUPAC2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C14H16N4O3S/c1-9(15-13(21)10-6-4-3-5-7-10)12-16-17-14(18(12)2)22-8-11(19)20/h3-7,9H,8H2,1-2H3,(H,15,21)(H,19,20)/t9-/m1/s1
InChIKeySFYVDPSBNCGJRY-SECBINFHSA-N
MW320.37 g/mol
LogP1.48
Rot. Bonds6

About 2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 95795012) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID95795012
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)O)n1C
InChIInChI=1S/C14H16N4O3S/c1-9(15-13(21)10-6-4-3-5-7-10)12-16-17-14(18(12)2)22-8-11(19)20/h3-7,9H,8H2,1-2H3,(H,15,21)(H,19,20)/t9-/m1/s1
InChIKeySFYVDPSBNCGJRY-SECBINFHSA-N
XLogP1.48
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 7394647
N-[(1R)-1-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126135949
N-[1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2944870
4-[[2-[[5-[(1S)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 41009469
N-[(1R)-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126147339
N-[(1S)-1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-phenylbenzamide
CID 42433946
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4035440
N-[(1S)-1-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126141013
N-[(1R)-1-[5-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126150473
N-[(1R)-1-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 7339333
N-[(1S)-1-[4-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40814429
N-[(1S)-1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126134536

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 95795012) is 2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)O)n1C.
What is the InChIKey of 2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is SFYVDPSBNCGJRY-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9(15-13(21)10-6-4-3-5-7-10)12-16-17-14(18(12)2)22-8-11(19)20/h3-7,9H,8H2,1-2H3,(H,15,21)(H,19,20)/t9-/m1/s1.
What are the key properties of 2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 320.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1R)-1-benzamidoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 95795012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).