[4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine

C16H14ClF3N4 — CID 174825825

IUPAC[4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine
SMILESNCc1ccc(Cl)c(C2=NCN(c3ccc(C(F)(F)F)cc3)N2)c1
InChIInChI=1S/C16H14ClF3N4/c17-14-6-1-10(8-21)7-13(14)15-22-9-24(23-15)12-4-2-11(3-5-12)16(18,19)20/h1-7H,8-9,21H2,(H,22,23)
InChIKeyUVUDOZFLBNFIQB-UHFFFAOYSA-N
MW354.76 g/mol
LogP3.55
Rot. Bonds3

About [4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine

[4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine (PubChem CID 174825825) has the molecular formula C16H14ClF3N4 and a molecular weight of 354.76 g/mol. Its IUPAC name is [4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine
PubChem CID174825825
Molecular FormulaC16H14ClF3N4
Molecular Weight354.76 g/mol
Exact Mass354.09
IUPAC Name[4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine
SMILESNCc1ccc(Cl)c(C2=NCN(c3ccc(C(F)(F)F)cc3)N2)c1
InChIInChI=1S/C16H14ClF3N4/c17-14-6-1-10(8-21)7-13(14)15-22-9-24(23-15)12-4-2-11(3-5-12)16(18,19)20/h1-7H,8-9,21H2,(H,22,23)
InChIKeyUVUDOZFLBNFIQB-UHFFFAOYSA-N
XLogP3.55
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine?
The IUPAC name of [4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine (CID 174825825) is [4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine.
What is the SMILES notation for [4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine?
The canonical SMILES for [4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine is NCc1ccc(Cl)c(C2=NCN(c3ccc(C(F)(F)F)cc3)N2)c1.
What is the InChIKey of [4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine?
The InChIKey is UVUDOZFLBNFIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4/c17-14-6-1-10(8-21)7-13(14)15-22-9-24(23-15)12-4-2-11(3-5-12)16(18,19)20/h1-7H,8-9,21H2,(H,22,23).
What are the key properties of [4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine?
[4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine has a molecular weight of 354.76 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[2-[4-(trifluoromethyl)phenyl]-1,3-dihydro-1,2,4-triazol-5-yl]phenyl]methanamine is sourced from PubChem (CID 174825825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).