2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C16H13ClN4O2S — CID 56716863

IUPAC2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2ccncc2)n1-c1ccccc1Cl
InChIInChI=1S/C16H13ClN4O2S/c17-12-3-1-2-4-13(12)21-14(9-11-5-7-18-8-6-11)19-20-16(21)24-10-15(22)23/h1-8H,9-10H2,(H,22,23)
InChIKeyUHFYGYKOPIOLIC-UHFFFAOYSA-N
MW360.83 g/mol
LogP3.08
Rot. Bonds6

About 2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 56716863) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID56716863
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(Cc2ccncc2)n1-c1ccccc1Cl
InChIInChI=1S/C16H13ClN4O2S/c17-12-3-1-2-4-13(12)21-14(9-11-5-7-18-8-6-11)19-20-16(21)24-10-15(22)23/h1-8H,9-10H2,(H,22,23)
InChIKeyUHFYGYKOPIOLIC-UHFFFAOYSA-N
XLogP3.08
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-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

2-[[4-(2-chlorophenyl)-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56702068
2-[[4-(2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075400
2-[[4-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075407
2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 856461
2-[1-(2-chlorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337467
2-[[4-(2-chlorophenyl)-5-(1-propan-2-yloxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 50978891
2-[[4-(2-chlorophenyl)-5-[(1S)-1-pyrazol-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 95215998
ethyl 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123974
2-[[5-[(2-chlorophenyl)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392102
2-[[4-[2-(dimethylamino)phenyl]-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 106760201
2-[[4-(2-bromophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29075694
2-[[5-amino-4-(2-bromo-3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 103481639

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 56716863) is 2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(Cc2ccncc2)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is UHFYGYKOPIOLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-12-3-1-2-4-13(12)21-14(9-11-5-7-18-8-6-11)19-20-16(21)24-10-15(22)23/h1-8H,9-10H2,(H,22,23).
What are the key properties of 2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 360.83 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenyl)-5-(pyridin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 56716863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).