N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide

C15H17N7O — CID 51107565

IUPACN-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCC(C)c1nc(NC(=O)c2ccc(Cn3cncn3)cc2)n[nH]1
InChIInChI=1S/C15H17N7O/c1-10(2)13-18-15(21-20-13)19-14(23)12-5-3-11(4-6-12)7-22-9-16-8-17-22/h3-6,8-10H,7H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyLTFVFVIUUCCZPL-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.82
Rot. Bonds5

About N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 51107565) has the molecular formula C15H17N7O and a molecular weight of 311.35 g/mol. Its IUPAC name is N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID51107565
Molecular FormulaC15H17N7O
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC NameN-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCC(C)c1nc(NC(=O)c2ccc(Cn3cncn3)cc2)n[nH]1
InChIInChI=1S/C15H17N7O/c1-10(2)13-18-15(21-20-13)19-14(23)12-5-3-11(4-6-12)7-22-9-16-8-17-22/h3-6,8-10H,7H2,1-2H3,(H2,18,19,20,21,23)
InChIKeyLTFVFVIUUCCZPL-UHFFFAOYSA-N
XLogP1.82
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 51107565) is N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide is CC(C)c1nc(NC(=O)c2ccc(Cn3cncn3)cc2)n[nH]1.
What is the InChIKey of N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is LTFVFVIUUCCZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O/c1-10(2)13-18-15(21-20-13)19-14(23)12-5-3-11(4-6-12)7-22-9-16-8-17-22/h3-6,8-10H,7H2,1-2H3,(H2,18,19,20,21,23).
What are the key properties of N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 311.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 51107565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).