N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine

C24H20Cl2N6 — CID 125114678

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine
SMILESClc1ccc(Cn2nc(CNCc3nc4ccccc4[nH]3)c(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C24H20Cl2N6/c25-18-11-10-16(12-19(18)26)15-32-30-22(24(31-32)17-6-2-1-3-7-17)13-27-14-23-28-20-8-4-5-9-21(20)29-23/h1-12,27H,13-15H2,(H,28,29)
InChIKeyQXUQTIHTCMTCBV-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.47
Rot. Bonds7

About N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine (PubChem CID 125114678) has the molecular formula C24H20Cl2N6 and a molecular weight of 463.37 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine
PubChem CID125114678
Molecular FormulaC24H20Cl2N6
Molecular Weight463.37 g/mol
Exact Mass462.11
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine
SMILESClc1ccc(Cn2nc(CNCc3nc4ccccc4[nH]3)c(-c3ccccc3)n2)cc1Cl
InChIInChI=1S/C24H20Cl2N6/c25-18-11-10-16(12-19(18)26)15-32-30-22(24(31-32)17-6-2-1-3-7-17)13-27-14-23-28-20-8-4-5-9-21(20)29-23/h1-12,27H,13-15H2,(H,28,29)
InChIKeyQXUQTIHTCMTCBV-UHFFFAOYSA-N
XLogP5.47
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine with MolForge

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Related Compounds

4-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methylamino]butan-1-ol
CID 124787503
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 66526473
2-(2-benzyl-5-phenyltriazol-4-yl)-1H-benzimidazole
CID 139193786
2-(cyclohexen-1-yl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895664
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-4-phenylmethoxyphenyl)methanamine
CID 66526609
N-[[2-[(3-methylphenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124800161
(1R)-1-(1-adamantyl)-N-[[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124823977
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]heptan-1-amine
CID 124826431
1-(1,3-benzodioxol-5-yl)-N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]methanamine
CID 124811710
4-[(1H-benzimidazol-2-ylmethylamino)methyl]benzene-1,2-diol
CID 78911241
N-[(2-benzyl-5-phenyltriazol-4-yl)methyl]-1-thiophen-2-ylmethanamine
CID 124815871
2-[[2-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methylamino]ethanol
CID 124811393

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine (CID 125114678) is N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine is Clc1ccc(Cn2nc(CNCc3nc4ccccc4[nH]3)c(-c3ccccc3)n2)cc1Cl.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine?
The InChIKey is QXUQTIHTCMTCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N6/c25-18-11-10-16(12-19(18)26)15-32-30-22(24(31-32)17-6-2-1-3-7-17)13-27-14-23-28-20-8-4-5-9-21(20)29-23/h1-12,27H,13-15H2,(H,28,29).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine?
N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine has a molecular weight of 463.37 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-[2-[(3,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methanamine is sourced from PubChem (CID 125114678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).