N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide

C13H16N4O2 — CID 83086635

IUPACN-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide
SMILESCOc1n[nH]c(NC(=O)c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C13H16N4O2/c1-8(2)9-4-6-10(7-5-9)11(18)14-12-15-13(19-3)17-16-12/h4-8H,1-3H3,(H2,14,15,16,17,18)
InChIKeyQXUVCQJQUIWJMO-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.19
Rot. Bonds4

About N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide

N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide (PubChem CID 83086635) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide
PubChem CID83086635
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide
SMILESCOc1n[nH]c(NC(=O)c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C13H16N4O2/c1-8(2)9-4-6-10(7-5-9)11(18)14-12-15-13(19-3)17-16-12/h4-8H,1-3H3,(H2,14,15,16,17,18)
InChIKeyQXUVCQJQUIWJMO-UHFFFAOYSA-N
XLogP2.19
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83093226
4-(chloromethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83102350
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 83090269
4-butyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83101910
4-(acetamidomethyl)-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83090297
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-pyrazol-1-ylbenzamide
CID 83090123
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 83092289
3-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-nitrobenzamide
CID 103947347
N-[2-[(3-methoxy-1H-1,2,4-triazol-5-yl)amino]-2-oxoethyl]-4-methylbenzamide
CID 83097711
2-hydroxy-N-(3-methoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 83086537
2-chloro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)furan-3-carboxamide
CID 106688417
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 83102385

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide?
The IUPAC name of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide (CID 83086635) is N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide?
The canonical SMILES for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide is COc1n[nH]c(NC(=O)c2ccc(C(C)C)cc2)n1.
What is the InChIKey of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide?
The InChIKey is QXUVCQJQUIWJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8(2)9-4-6-10(7-5-9)11(18)14-12-15-13(19-3)17-16-12/h4-8H,1-3H3,(H2,14,15,16,17,18).
What are the key properties of N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide?
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide has a molecular weight of 260.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-1H-1,2,4-triazol-5-yl)-4-propan-2-ylbenzamide is sourced from PubChem (CID 83086635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).