5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

C27H34N6O3 — CID 154658644

IUPAC5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(C(=O)NCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(CC3CCCC3)n2)c1
InChIInChI=1S/C27H34N6O3/c1-17-8-9-20(25(34)29-13-11-27(2,3)36)15-21(17)19-10-12-28-22(16-19)31-26(35)24-30-23(32-33-24)14-18-6-4-5-7-18/h8-10,12,15-16,18,36H,4-7,11,13-14H2,1-3H3,(H,29,34)(H,28,31,35)(H,30,32,33)
InChIKeyXLEOBQVUCAIFNH-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.05
Rot. Bonds9

About 5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide

5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 154658644) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID154658644
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(C(=O)NCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(CC3CCCC3)n2)c1
InChIInChI=1S/C27H34N6O3/c1-17-8-9-20(25(34)29-13-11-27(2,3)36)15-21(17)19-10-12-28-22(16-19)31-26(35)24-30-23(32-33-24)14-18-6-4-5-7-18/h8-10,12,15-16,18,36H,4-7,11,13-14H2,1-3H3,(H,29,34)(H,28,31,35)(H,30,32,33)
InChIKeyXLEOBQVUCAIFNH-UHFFFAOYSA-N
XLogP4.05
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide (CID 154658644) is 5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is Cc1ccc(C(=O)NCCC(C)(C)O)cc1-c1ccnc(NC(=O)c2n[nH]c(CC3CCCC3)n2)c1.
What is the InChIKey of 5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is XLEOBQVUCAIFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-17-8-9-20(25(34)29-13-11-27(2,3)36)15-21(17)19-10-12-28-22(16-19)31-26(35)24-30-23(32-33-24)14-18-6-4-5-7-18/h8-10,12,15-16,18,36H,4-7,11,13-14H2,1-3H3,(H,29,34)(H,28,31,35)(H,30,32,33).
What are the key properties of 5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide?
5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 4.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylmethyl)-N-[4-[5-[(3-hydroxy-3-methylbutyl)carbamoyl]-2-methylphenyl]-2-pyridinyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 154658644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).