3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one

C12H14N6O — CID 137273620

IUPAC3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCCNc2nc3ccccc3[nH]2)[nH]1
InChIInChI=1S/C12H14N6O/c19-12-16-10(17-18-12)6-3-7-13-11-14-8-4-1-2-5-9(8)15-11/h1-2,4-5H,3,6-7H2,(H2,13,14,15)(H2,16,17,18,19)
InChIKeyJGEREQUVZOGKDN-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.02
Rot. Bonds5

About 3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137273620) has the molecular formula C12H14N6O and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137273620
Molecular FormulaC12H14N6O
Molecular Weight258.28 g/mol
Exact Mass258.12
IUPAC Name3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCCNc2nc3ccccc3[nH]2)[nH]1
InChIInChI=1S/C12H14N6O/c19-12-16-10(17-18-12)6-3-7-13-11-14-8-4-1-2-5-9(8)15-11/h1-2,4-5H,3,6-7H2,(H2,13,14,15)(H2,16,17,18,19)
InChIKeyJGEREQUVZOGKDN-UHFFFAOYSA-N
XLogP1.02
TPSA102.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one 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'-(1H-benzimidazol-2-yl)propane-1,3-diamine
CID 11593576
N-(2-bromoethyl)-1H-benzimidazol-2-amine
CID 119092998
N-pentyl-1H-benzimidazol-2-amine;hydrochloride
CID 174826614
N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine
CID 113327793
N-(2-fluoroethyl)-1H-benzimidazol-2-amine
CID 91044936
ethane;N-propyl-1H-benzimidazol-2-amine
CID 145154327
N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1H-benzimidazol-2-amine
CID 133410036
N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine
CID 133410530
N-(3-morpholin-4-ium-4-ylpropyl)-1H-benzimidazol-2-amine
CID 7005670
3-[3-[[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]amino]propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137248421
N-(2-methoxyethyl)-1H-benzimidazol-2-amine
CID 16653132
3-(1H-benzimidazol-2-ylamino)propylsulfanylurea
CID 20557848

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137273620) is 3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CCCNc2nc3ccccc3[nH]2)[nH]1.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is JGEREQUVZOGKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O/c19-12-16-10(17-18-12)6-3-7-13-11-14-8-4-1-2-5-9(8)15-11/h1-2,4-5H,3,6-7H2,(H2,13,14,15)(H2,16,17,18,19).
What are the key properties of 3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 258.28 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137273620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).