N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine

C15H18ClN7 — CID 46934268

IUPACN-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
SMILESClc1cccc(CN(CCn2cncn2)CCn2cncn2)c1
InChIInChI=1S/C15H18ClN7/c16-15-3-1-2-14(8-15)9-21(4-6-22-12-17-10-19-22)5-7-23-13-18-11-20-23/h1-3,8,10-13H,4-7,9H2
InChIKeyXQXHQJXEEOEBCI-UHFFFAOYSA-N
MW331.81 g/mol
LogP1.73
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine

N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine (PubChem CID 46934268) has the molecular formula C15H18ClN7 and a molecular weight of 331.81 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
PubChem CID46934268
Molecular FormulaC15H18ClN7
Molecular Weight331.81 g/mol
Exact Mass331.13
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine
SMILESClc1cccc(CN(CCn2cncn2)CCn2cncn2)c1
InChIInChI=1S/C15H18ClN7/c16-15-3-1-2-14(8-15)9-21(4-6-22-12-17-10-19-22)5-7-23-13-18-11-20-23/h1-3,8,10-13H,4-7,9H2
InChIKeyXQXHQJXEEOEBCI-UHFFFAOYSA-N
XLogP1.73
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.81
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine;hydrochloride
CID 52948059
5-[(3-chlorophenyl)methyl-[2-(1,2,4-triazol-1-yl)ethyl]amino]-1,3-dihydrobenzimidazol-2-one
CID 167809794
2-bromo-N-(2-bromoethyl)-N-[(3-chlorophenyl)methyl]ethanamine
CID 46934127
N-[(3-chlorophenyl)methyl]-N-ethylethanamine
CID 21325551
N-[(3-chlorophenyl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 134707839
2-[(3-chlorophenyl)methyl-ethylamino]ethanol
CID 60685456
N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine
CID 112829058
N-[(3-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
CID 784062
3-[[(3-chlorophenyl)methyl-ethylamino]methyl]aniline
CID 43459137
N-[(3-chlorophenyl)methyl]-N-ethylprop-2-en-1-amine
CID 142098945
3-[(3-chlorophenyl)methyl-(3-methylbutyl)amino]propanoic acid
CID 82327698
N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120912525

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine (CID 46934268) is N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine is Clc1cccc(CN(CCn2cncn2)CCn2cncn2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine?
The InChIKey is XQXHQJXEEOEBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN7/c16-15-3-1-2-14(8-15)9-21(4-6-22-12-17-10-19-22)5-7-23-13-18-11-20-23/h1-3,8,10-13H,4-7,9H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine?
N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine has a molecular weight of 331.81 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]ethanamine is sourced from PubChem (CID 46934268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).