3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride

C18H19Cl2F3N6O — CID 131745067

IUPAC3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride
SMILESCNCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C18H18ClF3N6O.ClH/c1-24-6-7-29-12-4-2-10(3-5-12)15-13(18(20,21)22)8-11(9-14(15)19)25-17-26-16(23)27-28-17;/h2-5,8-9,24H,6-7H2,1H3,(H4,23,25,26,27,28);1H
InChIKeyVRFKJQWIRXCUDB-UHFFFAOYSA-N
MW463.29 g/mol
LogP4.49
Rot. Bonds7

About 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride

3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride (PubChem CID 131745067) has the molecular formula C18H19Cl2F3N6O and a molecular weight of 463.29 g/mol. Its IUPAC name is 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride.

Molecular Properties

Compound Name3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride
PubChem CID131745067
Molecular FormulaC18H19Cl2F3N6O
Molecular Weight463.29 g/mol
Exact Mass462.09
IUPAC Name3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride
SMILESCNCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C18H18ClF3N6O.ClH/c1-24-6-7-29-12-4-2-10(3-5-12)15-13(18(20,21)22)8-11(9-14(15)19)25-17-26-16(23)27-28-17;/h2-5,8-9,24H,6-7H2,1H3,(H4,23,25,26,27,28);1H
InChIKeyVRFKJQWIRXCUDB-UHFFFAOYSA-N
XLogP4.49
TPSA100.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.29
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 118625095
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141413826
3-N-[3-chloro-5-[difluoro(iodo)methyl]-4-[4-[2-(3,3-dimethylbutylamino)ethoxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 134470752
3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 141410982
3-N-[3-chloro-5-(2-fluoro-3-methylbut-3-en-2-yl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 123784342
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]benzenesulfonic acid
CID 118624843
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenoxy]butanenitrile
CID 90391762
3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625103
3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 123648521
4-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenoxy]-N-tert-butylpiperidine-1-carboxamide
CID 123992486
3-N-[3,5-dichloro-4-[4-(2-morpholin-4-ylethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632524
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-2-fluorobenzoic acid
CID 90391240

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride?
The IUPAC name of 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride (CID 131745067) is 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride.
What is the SMILES notation for 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride?
The canonical SMILES for 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride is CNCCOc1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.Cl.
What is the InChIKey of 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride?
The InChIKey is VRFKJQWIRXCUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N6O.ClH/c1-24-6-7-29-12-4-2-10(3-5-12)15-13(18(20,21)22)8-11(9-14(15)19)25-17-26-16(23)27-28-17;/h2-5,8-9,24H,6-7H2,1H3,(H4,23,25,26,27,28);1H.
What are the key properties of 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride?
3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride has a molecular weight of 463.29 g/mol, XLogP of 4.49, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-[4-[2-(methylamino)ethoxy]phenyl]-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine;hydrochloride is sourced from PubChem (CID 131745067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).