N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride

C19H23Cl2N5 — CID 120912525

IUPACN'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)Cc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C19H22ClN5.ClH/c20-18-7-6-17(19(12-18)25-15-22-14-23-25)13-24(11-9-21)10-8-16-4-2-1-3-5-16;/h1-7,12,14-15H,8-11,13,21H2;1H
InChIKeyMIWHPPCYCPHGCZ-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.35
Rot. Bonds8

About N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride

N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride (PubChem CID 120912525) has the molecular formula C19H23Cl2N5 and a molecular weight of 392.33 g/mol. Its IUPAC name is N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
PubChem CID120912525
Molecular FormulaC19H23Cl2N5
Molecular Weight392.33 g/mol
Exact Mass391.13
IUPAC NameN'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
SMILESCl.NCCN(CCc1ccccc1)Cc1ccc(Cl)cc1-n1cncn1
InChIInChI=1S/C19H22ClN5.ClH/c20-18-7-6-17(19(12-18)25-15-22-14-23-25)13-24(11-9-21)10-8-16-4-2-1-3-5-16;/h1-7,12,14-15H,8-11,13,21H2;1H
InChIKeyMIWHPPCYCPHGCZ-UHFFFAOYSA-N
XLogP3.35
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride (CID 120912525) is N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride is Cl.NCCN(CCc1ccccc1)Cc1ccc(Cl)cc1-n1cncn1.
What is the InChIKey of N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
The InChIKey is MIWHPPCYCPHGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5.ClH/c20-18-7-6-17(19(12-18)25-15-22-14-23-25)13-24(11-9-21)10-8-16-4-2-1-3-5-16;/h1-7,12,14-15H,8-11,13,21H2;1H.
What are the key properties of N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride?
N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 392.33 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 120912525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).