N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide

C13H16N4O2 — CID 111433796

IUPACN-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC(O)CCNC(=O)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C13H16N4O2/c1-10(18)6-7-14-13(19)11-2-4-12(5-3-11)17-8-15-16-9-17/h2-5,8-10,18H,6-7H2,1H3,(H,14,19)
InChIKeyDBYRUVFACLZWGN-UHFFFAOYSA-N
MW260.30 g/mol
LogP0.77
Rot. Bonds5

About N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide

N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 111433796) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID111433796
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC(O)CCNC(=O)c1ccc(-n2cnnc2)cc1
InChIInChI=1S/C13H16N4O2/c1-10(18)6-7-14-13(19)11-2-4-12(5-3-11)17-8-15-16-9-17/h2-5,8-10,18H,6-7H2,1H3,(H,14,19)
InChIKeyDBYRUVFACLZWGN-UHFFFAOYSA-N
XLogP0.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide (CID 111433796) is N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide is CC(O)CCNC(=O)c1ccc(-n2cnnc2)cc1.
What is the InChIKey of N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is DBYRUVFACLZWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-10(18)6-7-14-13(19)11-2-4-12(5-3-11)17-8-15-16-9-17/h2-5,8-10,18H,6-7H2,1H3,(H,14,19).
What are the key properties of N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide?
N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 260.30 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 111433796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).