1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine

C19H17F3N4O — CID 90412866

IUPAC1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine
SMILESNC1(Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)27-16-7-5-15(6-8-16)26-12-24-17(25-26)14-3-1-13(2-4-14)11-18(23)9-10-18/h1-8,12H,9-11,23H2
InChIKeyZCMJXWUHWRQWMR-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.87
Rot. Bonds5

About 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine

1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine (PubChem CID 90412866) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine
PubChem CID90412866
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine
SMILESNC1(Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)27-16-7-5-15(6-8-16)26-12-24-17(25-26)14-3-1-13(2-4-14)11-18(23)9-10-18/h1-8,12H,9-11,23H2
InChIKeyZCMJXWUHWRQWMR-UHFFFAOYSA-N
XLogP3.87
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butan-1-amine
CID 90405182
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
benzyl-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamic acid
CID 118686465
benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate
CID 90438212
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
O-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]hydroxylamine
CID 138680479
4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-3-yn-1-amine
CID 90404304
2-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methoxy]isoindole-1,3-dione
CID 138680796
2-fluoro-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]aniline;hydrochloride
CID 178019259
tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
1-(4-chlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675219

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine?
The IUPAC name of 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine (CID 90412866) is 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine?
The canonical SMILES for 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine is NC1(Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)CC1.
What is the InChIKey of 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine?
The InChIKey is ZCMJXWUHWRQWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c20-19(21,22)27-16-7-5-15(6-8-16)26-12-24-17(25-26)14-3-1-13(2-4-14)11-18(23)9-10-18/h1-8,12H,9-11,23H2.
What are the key properties of 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine?
1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine has a molecular weight of 374.37 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine is sourced from PubChem (CID 90412866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).