N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

C13H16N4O — CID 590730

IUPACN-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCc1ccc(C(C)NC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C13H16N4O/c1-3-10-4-6-11(7-5-10)9(2)16-13(18)12-14-8-15-17-12/h4-9H,3H2,1-2H3,(H,16,18)(H,14,15,17)
InChIKeyVNUJEVUYPMOPPK-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.86
Rot. Bonds4

About N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 590730) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID590730
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC NameN-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCc1ccc(C(C)NC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C13H16N4O/c1-3-10-4-6-11(7-5-10)9(2)16-13(18)12-14-8-15-17-12/h4-9H,3H2,1-2H3,(H,16,18)(H,14,15,17)
InChIKeyVNUJEVUYPMOPPK-UHFFFAOYSA-N
XLogP1.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 590730) is N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is CCc1ccc(C(C)NC(=O)c2ncn[nH]2)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is VNUJEVUYPMOPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-3-10-4-6-11(7-5-10)9(2)16-13(18)12-14-8-15-17-12/h4-9H,3H2,1-2H3,(H,16,18)(H,14,15,17).
What are the key properties of N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 244.30 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 590730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).