3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide

C13H25N7O — CID 62794373

IUPAC3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)C(CNC(=O)c1nc(N)n[nH]1)N1CCN(C)CC1
InChIInChI=1S/C13H25N7O/c1-9(2)10(20-6-4-19(3)5-7-20)8-15-12(21)11-16-13(14)18-17-11/h9-10H,4-8H2,1-3H3,(H,15,21)(H3,14,16,17,18)
InChIKeyLQGSCYWFSTUGKJ-UHFFFAOYSA-N
MW295.39 g/mol
LogP-0.61
Rot. Bonds5

About 3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62794373) has the molecular formula C13H25N7O and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62794373
Molecular FormulaC13H25N7O
Molecular Weight295.39 g/mol
Exact Mass295.21
IUPAC Name3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)C(CNC(=O)c1nc(N)n[nH]1)N1CCN(C)CC1
InChIInChI=1S/C13H25N7O/c1-9(2)10(20-6-4-19(3)5-7-20)8-15-12(21)11-16-13(14)18-17-11/h9-10H,4-8H2,1-3H3,(H,15,21)(H3,14,16,17,18)
InChIKeyLQGSCYWFSTUGKJ-UHFFFAOYSA-N
XLogP-0.61
TPSA103.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide (CID 62794373) is 3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide is CC(C)C(CNC(=O)c1nc(N)n[nH]1)N1CCN(C)CC1.
What is the InChIKey of 3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is LQGSCYWFSTUGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N7O/c1-9(2)10(20-6-4-19(3)5-7-20)8-15-12(21)11-16-13(14)18-17-11/h9-10H,4-8H2,1-3H3,(H,15,21)(H3,14,16,17,18).
What are the key properties of 3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 295.39 g/mol, XLogP of -0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62794373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).