1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide

C11H16N6O — CID 132968619

IUPAC1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NCc2ncn[nH]2)cn1
InChIInChI=1S/C11H16N6O/c1-11(2,3)17-6-8(4-15-17)10(18)12-5-9-13-7-14-16-9/h4,6-7H,5H2,1-3H3,(H,12,18)(H,13,14,16)
InChIKeyKYRAQTJBRPZTON-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.69
Rot. Bonds3

About 1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide

1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide (PubChem CID 132968619) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide
PubChem CID132968619
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NCc2ncn[nH]2)cn1
InChIInChI=1S/C11H16N6O/c1-11(2,3)17-6-8(4-15-17)10(18)12-5-9-13-7-14-16-9/h4,6-7H,5H2,1-3H3,(H,12,18)(H,13,14,16)
InChIKeyKYRAQTJBRPZTON-UHFFFAOYSA-N
XLogP0.69
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 54883677
6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 60983185
4-carbamothioyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64530382
6-hydrazinyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 64525579
6-(1,2,4-triazol-1-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 60982812
1-tert-butyl-N-[3-(methylamino)propyl]pyrazole-4-carboxamide;hydrochloride
CID 119429695
2,6-dichloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 61041672
5-bromo-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-3-carboxamide
CID 55021438
4-chloro-3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60982539
2-(2-hydroxypropan-2-yl)-6-(4-methylphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 70890690
1-tert-butyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119510024
4-ethoxy-3-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 60982282

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide (CID 132968619) is 1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide is CC(C)(C)n1cc(C(=O)NCc2ncn[nH]2)cn1.
What is the InChIKey of 1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is KYRAQTJBRPZTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c1-11(2,3)17-6-8(4-15-17)10(18)12-5-9-13-7-14-16-9/h4,6-7H,5H2,1-3H3,(H,12,18)(H,13,14,16).
What are the key properties of 1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide?
1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 248.29 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 132968619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).