2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C19H18N4O3S — CID 21212404

IUPAC2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1
InChIInChI=1S/C19H18N4O3S/c1-12-5-3-4-6-15(12)18(26)20-14-9-7-13(8-10-14)17-21-22-19(23(17)2)27-11-16(24)25/h3-10H,11H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyLYKGBKZRQJQFNP-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.22
Rot. Bonds6

About 2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 21212404) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID21212404
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1
InChIInChI=1S/C19H18N4O3S/c1-12-5-3-4-6-15(12)18(26)20-14-9-7-13(8-10-14)17-21-22-19(23(17)2)27-11-16(24)25/h3-10H,11H2,1-2H3,(H,20,26)(H,24,25)
InChIKeyLYKGBKZRQJQFNP-UHFFFAOYSA-N
XLogP3.22
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[4-[4-methyl-5-(2-oxopropylsulfanyl)-1,2,4-triazol-3-yl]phenyl]benzamide
CID 2920611
2-chloro-N-[4-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1343929
2-methyl-N-[3-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439404
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-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1344924
methyl 2-[[4-ethyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 5020969
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-[4-[5-[2-(butylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]-2-chlorobenzamide
CID 2293505
2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 866142
N-[4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7895458

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 21212404) is 2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is Cc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)O)n2C)cc1.
What is the InChIKey of 2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is LYKGBKZRQJQFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-12-5-3-4-6-15(12)18(26)20-14-9-7-13(8-10-14)17-21-22-19(23(17)2)27-11-16(24)25/h3-10H,11H2,1-2H3,(H,20,26)(H,24,25).
What are the key properties of 2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 382.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[4-[(2-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 21212404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).