N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine

C13H16N6 — CID 133410530

IUPACN-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine
SMILESc1ccc2[nH]c(NCCCCn3cnnc3)nc2c1
InChIInChI=1S/C13H16N6/c1-2-6-12-11(5-1)17-13(18-12)14-7-3-4-8-19-9-15-16-10-19/h1-2,5-6,9-10H,3-4,7-8H2,(H2,14,17,18)
InChIKeyRFKOTMIOLWCYRR-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.05
Rot. Bonds6

About N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine

N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine (PubChem CID 133410530) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine
PubChem CID133410530
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC NameN-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine
SMILESc1ccc2[nH]c(NCCCCn3cnnc3)nc2c1
InChIInChI=1S/C13H16N6/c1-2-6-12-11(5-1)17-13(18-12)14-7-3-4-8-19-9-15-16-10-19/h1-2,5-6,9-10H,3-4,7-8H2,(H2,14,17,18)
InChIKeyRFKOTMIOLWCYRR-UHFFFAOYSA-N
XLogP2.05
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-pentyl-1H-benzimidazol-2-amine;hydrochloride
CID 174826614
N'-(1H-benzimidazol-2-yl)propane-1,3-diamine
CID 11593576
N-(2-bromoethyl)-1H-benzimidazol-2-amine
CID 119092998
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-morpholin-4-ium-4-ylpropyl)-1H-benzimidazol-2-amine
CID 7005670
N-(2-methoxyethyl)-1H-benzimidazol-2-amine
CID 16653132
3-(1H-benzimidazol-2-ylamino)propylsulfanylurea
CID 20557848
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazol-2-amine
CID 133410346
3-[3-(1H-benzimidazol-2-ylamino)propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137273620

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine (CID 133410530) is N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine is c1ccc2[nH]c(NCCCCn3cnnc3)nc2c1.
What is the InChIKey of N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine?
The InChIKey is RFKOTMIOLWCYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6/c1-2-6-12-11(5-1)17-13(18-12)14-7-3-4-8-19-9-15-16-10-19/h1-2,5-6,9-10H,3-4,7-8H2,(H2,14,17,18).
What are the key properties of N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine?
N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine has a molecular weight of 256.31 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 133410530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).