5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide

C13H20N6O — CID 80689531

IUPAC5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCn1cc(CCNC(=O)c2n[nH]c(C(C)(C)C)n2)cn1
InChIInChI=1S/C13H20N6O/c1-13(2,3)12-16-10(17-18-12)11(20)14-6-5-9-7-15-19(4)8-9/h7-8H,5-6H2,1-4H3,(H,14,20)(H,16,17,18)
InChIKeyIPJXWCWLVPJMRC-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.81
Rot. Bonds4

About 5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 80689531) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID80689531
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCn1cc(CCNC(=O)c2n[nH]c(C(C)(C)C)n2)cn1
InChIInChI=1S/C13H20N6O/c1-13(2,3)12-16-10(17-18-12)11(20)14-6-5-9-7-15-19(4)8-9/h7-8H,5-6H2,1-4H3,(H,14,20)(H,16,17,18)
InChIKeyIPJXWCWLVPJMRC-UHFFFAOYSA-N
XLogP0.81
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 106391213
4-amino-5-ethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 80680651
6-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 112731793
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
2,5-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 110474312
6-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyrazine-2-carboxamide
CID 106551138
2-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 47445429
3-(tert-butylamino)-N-[2-(1-methylpyrazol-4-yl)ethyl]propanamide
CID 80682189
5-tert-butyl-N-(5-methylhexyl)-1H-1,2,4-triazole-3-carboxamide
CID 115326890
N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(propylamino)pyrazine-2-carboxamide
CID 107376316
5,6-dichloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 78968072
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 107032863

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide (CID 80689531) is 5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide is Cn1cc(CCNC(=O)c2n[nH]c(C(C)(C)C)n2)cn1.
What is the InChIKey of 5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is IPJXWCWLVPJMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-13(2,3)12-16-10(17-18-12)11(20)14-6-5-9-7-15-19(4)8-9/h7-8H,5-6H2,1-4H3,(H,14,20)(H,16,17,18).
What are the key properties of 5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 80689531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).