2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid

C26H25N5O3 — CID 10456700

IUPAC2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(-c2ccncc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H25N5O3/c1-2-3-8-23-29-30-24(19-13-15-27-16-14-19)31(23)17-18-9-11-20(12-10-18)28-25(32)21-6-4-5-7-22(21)26(33)34/h4-7,9-16H,2-3,8,17H2,1H3,(H,28,32)(H,33,34)
InChIKeyBMEBBGQUNYZRDY-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.68
Rot. Bonds9

About 2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid

2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid (PubChem CID 10456700) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid
PubChem CID10456700
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid
SMILESCCCCc1nnc(-c2ccncc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H25N5O3/c1-2-3-8-23-29-30-24(19-13-15-27-16-14-19)31(23)17-18-9-11-20(12-10-18)28-25(32)21-6-4-5-7-22(21)26(33)34/h4-7,9-16H,2-3,8,17H2,1H3,(H,28,32)(H,33,34)
InChIKeyBMEBBGQUNYZRDY-UHFFFAOYSA-N
XLogP4.68
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid (CID 10456700) is 2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid is CCCCc1nnc(-c2ccncc2)n1Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is BMEBBGQUNYZRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-2-3-8-23-29-30-24(19-13-15-27-16-14-19)31(23)17-18-9-11-20(12-10-18)28-25(32)21-6-4-5-7-22(21)26(33)34/h4-7,9-16H,2-3,8,17H2,1H3,(H,28,32)(H,33,34).
What are the key properties of 2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid?
2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 455.52 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-butyl-5-pyridin-4-yl-1,2,4-triazol-4-yl)methyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 10456700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).