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

C11H22N6O — CID 62792853

IUPAC3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)N(C)CCCCNC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C11H22N6O/c1-8(2)17(3)7-5-4-6-13-10(18)9-14-11(12)16-15-9/h8H,4-7H2,1-3H3,(H,13,18)(H3,12,14,15,16)
InChIKeyCIBUCUVISWCDEY-UHFFFAOYSA-N
MW254.34 g/mol
LogP0.24
Rot. Bonds7

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

3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62792853) has the molecular formula C11H22N6O and a molecular weight of 254.34 g/mol. Its IUPAC name is 3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62792853
Molecular FormulaC11H22N6O
Molecular Weight254.34 g/mol
Exact Mass254.19
IUPAC Name3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCC(C)N(C)CCCCNC(=O)c1nc(N)n[nH]1
InChIInChI=1S/C11H22N6O/c1-8(2)17(3)7-5-4-6-13-10(18)9-14-11(12)16-15-9/h8H,4-7H2,1-3H3,(H,13,18)(H3,12,14,15,16)
InChIKeyCIBUCUVISWCDEY-UHFFFAOYSA-N
XLogP0.24
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide (CID 62792853) is 3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide is CC(C)N(C)CCCCNC(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is CIBUCUVISWCDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N6O/c1-8(2)17(3)7-5-4-6-13-10(18)9-14-11(12)16-15-9/h8H,4-7H2,1-3H3,(H,13,18)(H3,12,14,15,16).
What are the key properties of 3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 254.34 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[methyl(propan-2-yl)amino]butyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62792853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).