N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine

C7H14N4 — CID 60978735

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
SMILESCCCCNCc1ncn[nH]1
InChIInChI=1S/C7H14N4/c1-2-3-4-8-5-7-9-6-10-11-7/h6,8H,2-5H2,1H3,(H,9,10,11)
InChIKeyPTXBSNSTBPOALO-UHFFFAOYSA-N
MW154.22 g/mol
LogP0.69
Rot. Bonds5

About N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine

N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine (PubChem CID 60978735) has the molecular formula C7H14N4 and a molecular weight of 154.22 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
PubChem CID60978735
Molecular FormulaC7H14N4
Molecular Weight154.22 g/mol
Exact Mass154.12
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
SMILESCCCCNCc1ncn[nH]1
InChIInChI=1S/C7H14N4/c1-2-3-4-8-5-7-9-6-10-11-7/h6,8H,2-5H2,1H3,(H,9,10,11)
InChIKeyPTXBSNSTBPOALO-UHFFFAOYSA-N
XLogP0.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(1H-1,2,4-triazol-5-yl)ethyl]hexan-1-amine
CID 64547937
3-(propylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
CID 114137262
2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentan-1-amine
CID 60978609
5-heptadecyl-1H-1,2,4-triazole
CID 558137
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine;dihydrochloride
CID 154878724
N-[(4-pentoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64547531
N-[(2-methyl-1H-imidazol-5-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547501
3-(propylamino)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propane-1-sulfonamide
CID 106068101
5-[[[butyl(methyl)sulfamoyl]amino]methyl]-1H-1,2,4-triazole
CID 60982439
4-(propylaminomethyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64531603
N-[(2,5-dimethylphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64518197
N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
CID 54885355

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine (CID 60978735) is N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine is CCCCNCc1ncn[nH]1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine?
The InChIKey is PTXBSNSTBPOALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4/c1-2-3-4-8-5-7-9-6-10-11-7/h6,8H,2-5H2,1H3,(H,9,10,11).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine?
N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine has a molecular weight of 154.22 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine is sourced from PubChem (CID 60978735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).