2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide

C24H22N6O2S — CID 1439404

IUPAC2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1
InChIInChI=1S/C24H22N6O2S/c1-16-6-3-4-9-20(16)23(32)27-19-8-5-7-18(14-19)26-21(31)15-33-24-29-28-22(30(24)2)17-10-12-25-13-11-17/h3-14H,15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyGRSYETFHBJTCEV-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.17
Rot. Bonds7

About 2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide

2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide (PubChem CID 1439404) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
PubChem CID1439404
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
SMILESCc1ccccc1C(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1
InChIInChI=1S/C24H22N6O2S/c1-16-6-3-4-9-20(16)23(32)27-19-8-5-7-18(14-19)26-21(31)15-33-24-29-28-22(30(24)2)17-10-12-25-13-11-17/h3-14H,15H2,1-2H3,(H,26,31)(H,27,32)
InChIKeyGRSYETFHBJTCEV-UHFFFAOYSA-N
XLogP4.17
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide with MolForge

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Related Compounds

2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439413
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439391
2-chloro-N-[4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439376
N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]pentanamide
CID 3205904
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685094
2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 21212404
N-(9,10-dioxoanthracen-2-yl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16541573
N-(4-chloro-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6460202
N-(4-bromo-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694808
N-(4-bromophenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1150570
2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1343929
3-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439411

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The IUPAC name of 2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide (CID 1439404) is 2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide is Cc1ccccc1C(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1.
What is the InChIKey of 2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The InChIKey is GRSYETFHBJTCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c1-16-6-3-4-9-20(16)23(32)27-19-8-5-7-18(14-19)26-21(31)15-33-24-29-28-22(30(24)2)17-10-12-25-13-11-17/h3-14H,15H2,1-2H3,(H,26,31)(H,27,32).
What are the key properties of 2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide has a molecular weight of 458.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 1439404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).