N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide

C8H11N7O — CID 6497092

IUPACN-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(-n2cnnc2)n[nH]1
InChIInChI=1S/C8H11N7O/c1-5(2)11-7(16)6-12-8(14-13-6)15-3-9-10-4-15/h3-5H,1-2H3,(H,11,16)(H,12,13,14)
InChIKeyZZINWMRAEDLHMK-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.48
Rot. Bonds3

About N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide

N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 6497092) has the molecular formula C8H11N7O and a molecular weight of 221.22 g/mol. Its IUPAC name is N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID6497092
Molecular FormulaC8H11N7O
Molecular Weight221.22 g/mol
Exact Mass221.10
IUPAC NameN-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(-n2cnnc2)n[nH]1
InChIInChI=1S/C8H11N7O/c1-5(2)11-7(16)6-12-8(14-13-6)15-3-9-10-4-15/h3-5H,1-2H3,(H,11,16)(H,12,13,14)
InChIKeyZZINWMRAEDLHMK-UHFFFAOYSA-N
XLogP-0.48
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide (CID 6497092) is N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is CC(C)NC(=O)c1nc(-n2cnnc2)n[nH]1.
What is the InChIKey of N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ZZINWMRAEDLHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N7O/c1-5(2)11-7(16)6-12-8(14-13-6)15-3-9-10-4-15/h3-5H,1-2H3,(H,11,16)(H,12,13,14).
What are the key properties of N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide?
N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 221.22 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 6497092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).