4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid

C17H15N5O3S — CID 1243979

IUPAC4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccncc1
InChIInChI=1S/C17H15N5O3S/c1-22-15(11-6-8-18-9-7-11)20-21-17(22)26-10-14(23)19-13-4-2-12(3-5-13)16(24)25/h2-9H,10H2,1H3,(H,19,23)(H,24,25)
InChIKeyHXTFVPXZSBVXRO-UHFFFAOYSA-N
MW369.41 g/mol
LogP2.31
Rot. Bonds6

About 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid

4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 1243979) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID1243979
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccncc1
InChIInChI=1S/C17H15N5O3S/c1-22-15(11-6-8-18-9-7-11)20-21-17(22)26-10-14(23)19-13-4-2-12(3-5-13)16(24)25/h2-9H,10H2,1H3,(H,19,23)(H,24,25)
InChIKeyHXTFVPXZSBVXRO-UHFFFAOYSA-N
XLogP2.31
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic 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-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570
N-(4-methoxyphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150544
N-(4-bromo-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694808
N-(4-chloro-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6460202
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439391
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-chloro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439376
4-[[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1316075
N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541573
3-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1319491
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685094
4-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 2637150

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid (CID 1243979) is 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid is Cn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccncc1.
What is the InChIKey of 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is HXTFVPXZSBVXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-22-15(11-6-8-18-9-7-11)20-21-17(22)26-10-14(23)19-13-4-2-12(3-5-13)16(24)25/h2-9H,10H2,1H3,(H,19,23)(H,24,25).
What are the key properties of 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 369.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1243979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).