[3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine

C17H14ClF3N4O — CID 44816754

IUPAC[3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine
SMILESCOc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3Cl)c2CN)cc1
InChIInChI=1S/C17H14ClF3N4O/c1-26-12-5-2-10(3-6-12)16-15(9-22)25(24-23-16)14-7-4-11(8-13(14)18)17(19,20)21/h2-8H,9,22H2,1H3
InChIKeyAAPXQYDSOFBXOP-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.07
Rot. Bonds4

About [3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine

[3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine (PubChem CID 44816754) has the molecular formula C17H14ClF3N4O and a molecular weight of 382.77 g/mol. Its IUPAC name is [3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine
PubChem CID44816754
Molecular FormulaC17H14ClF3N4O
Molecular Weight382.77 g/mol
Exact Mass382.08
IUPAC Name[3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine
SMILESCOc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3Cl)c2CN)cc1
InChIInChI=1S/C17H14ClF3N4O/c1-26-12-5-2-10(3-6-12)16-15(9-22)25(24-23-16)14-7-4-11(8-13(14)18)17(19,20)21/h2-8H,9,22H2,1H3
InChIKeyAAPXQYDSOFBXOP-UHFFFAOYSA-N
XLogP4.07
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine?
The IUPAC name of [3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine (CID 44816754) is [3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine is COc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3Cl)c2CN)cc1.
What is the InChIKey of [3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine?
The InChIKey is AAPXQYDSOFBXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O/c1-26-12-5-2-10(3-6-12)16-15(9-22)25(24-23-16)14-7-4-11(8-13(14)18)17(19,20)21/h2-8H,9,22H2,1H3.
What are the key properties of [3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine?
[3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine has a molecular weight of 382.77 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 44816754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).