2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline

C12H12ClF3N4 — CID 63667105

IUPAC2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCc1nnc(CNc2ccc(C(F)(F)F)cc2Cl)n1C
InChIInChI=1S/C12H12ClF3N4/c1-7-18-19-11(20(7)2)6-17-10-4-3-8(5-9(10)13)12(14,15)16/h3-5,17H,6H2,1-2H3
InChIKeyUAHNDLBKZAFBGZ-UHFFFAOYSA-N
MW304.70 g/mol
LogP3.41
Rot. Bonds3

About 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline

2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 63667105) has the molecular formula C12H12ClF3N4 and a molecular weight of 304.70 g/mol. Its IUPAC name is 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline
PubChem CID63667105
Molecular FormulaC12H12ClF3N4
Molecular Weight304.70 g/mol
Exact Mass304.07
IUPAC Name2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline
SMILESCc1nnc(CNc2ccc(C(F)(F)F)cc2Cl)n1C
InChIInChI=1S/C12H12ClF3N4/c1-7-18-19-11(20(7)2)6-17-10-4-3-8(5-9(10)13)12(14,15)16/h3-5,17H,6H2,1-2H3
InChIKeyUAHNDLBKZAFBGZ-UHFFFAOYSA-N
XLogP3.41
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoroaniline
CID 43524804
2,4-dichloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524673
2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 43217289
2-chloro-N-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]-4-(trifluoromethyl)aniline
CID 55989209
2-chloro-N-[(2-ethylphenyl)methyl]-4-(trifluoromethyl)aniline
CID 63442300
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline
CID 105401243
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline
CID 61075747
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]pentan-3-ol
CID 114493143
[4-[[2-chloro-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969616
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline
CID 62872974
2-chloro-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 43714578
N'-tert-butyl-N-[2-chloro-4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 107445058

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline (CID 63667105) is 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline is Cc1nnc(CNc2ccc(C(F)(F)F)cc2Cl)n1C.
What is the InChIKey of 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is UAHNDLBKZAFBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4/c1-7-18-19-11(20(7)2)6-17-10-4-3-8(5-9(10)13)12(14,15)16/h3-5,17H,6H2,1-2H3.
What are the key properties of 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline?
2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 304.70 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 63667105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).