4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one

C19H15F3N4O — CID 136519823

IUPAC4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one
SMILESCn1cnn(-c2ccc(NCC#Cc3ccc(C(F)(F)F)cc3)cc2)c1=O
InChIInChI=1S/C19H15F3N4O/c1-25-13-24-26(18(25)27)17-10-8-16(9-11-17)23-12-2-3-14-4-6-15(7-5-14)19(20,21)22/h4-11,13,23H,12H2,1H3
InChIKeyNSSUYHOXRROTTG-UHFFFAOYSA-N
MW372.35 g/mol
LogP3.05
Rot. Bonds3

About 4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one

4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one (PubChem CID 136519823) has the molecular formula C19H15F3N4O and a molecular weight of 372.35 g/mol. Its IUPAC name is 4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one
PubChem CID136519823
Molecular FormulaC19H15F3N4O
Molecular Weight372.35 g/mol
Exact Mass372.12
IUPAC Name4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one
SMILESCn1cnn(-c2ccc(NCC#Cc3ccc(C(F)(F)F)cc3)cc2)c1=O
InChIInChI=1S/C19H15F3N4O/c1-25-13-24-26(18(25)27)17-10-8-16(9-11-17)23-12-2-3-14-4-6-15(7-5-14)19(20,21)22/h4-11,13,23H,12H2,1H3
InChIKeyNSSUYHOXRROTTG-UHFFFAOYSA-N
XLogP3.05
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-chloro-4-fluorophenyl)methylamino]phenyl]-4-methyl-1,2,4-triazol-3-one
CID 136519875
4-methyl-4-[[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]carbamoylamino]pentanoic acid
CID 122088535
4-tert-butyl-N-(3-phenylprop-2-ynyl)aniline
CID 63487578
2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 114777631
N-(3-phenylprop-2-ynyl)-4-(trifluoromethoxy)aniline
CID 62339511
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
3-[(R)-methylsulfinyl]-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]-1,2,4-triazole
CID 96536036
(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide
CID 97095399
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
4-[(4-amino-3-methylphenyl)methyl]-5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-one
CID 87908513
N-hydroxy-4-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]prop-1-ynyl]benzamide
CID 11682310
1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
CID 21305207

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one (CID 136519823) is 4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one is Cn1cnn(-c2ccc(NCC#Cc3ccc(C(F)(F)F)cc3)cc2)c1=O.
What is the InChIKey of 4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one?
The InChIKey is NSSUYHOXRROTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O/c1-25-13-24-26(18(25)27)17-10-8-16(9-11-17)23-12-2-3-14-4-6-15(7-5-14)19(20,21)22/h4-11,13,23H,12H2,1H3.
What are the key properties of 4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one?
4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one has a molecular weight of 372.35 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 136519823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).