(Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide

C25H20F3N5O2S — CID 89391612

IUPAC(Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide
SMILESCc1ccccc1N/C(S)=C/C(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H20F3N5O2S/c1-16-4-2-3-5-21(16)31-23(36)14-22(34)30-18-8-6-17(7-9-18)24-29-15-33(32-24)19-10-12-20(13-11-19)35-25(26,27)28/h2-15,31,36H,1H3,(H,30,34)/b23-14-
InChIKeyXTJLQXSYKQJJHE-UCQKPKSFSA-N
MW511.53 g/mol
LogP5.96
Rot. Bonds7

About (Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide

(Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide (PubChem CID 89391612) has the molecular formula C25H20F3N5O2S and a molecular weight of 511.53 g/mol. Its IUPAC name is (Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide
PubChem CID89391612
Molecular FormulaC25H20F3N5O2S
Molecular Weight511.53 g/mol
Exact Mass511.13
IUPAC Name(Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide
SMILESCc1ccccc1N/C(S)=C/C(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C25H20F3N5O2S/c1-16-4-2-3-5-21(16)31-23(36)14-22(34)30-18-8-6-17(7-9-18)24-29-15-33(32-24)19-10-12-20(13-11-19)35-25(26,27)28/h2-15,31,36H,1H3,(H,30,34)/b23-14-
InChIKeyXTJLQXSYKQJJHE-UCQKPKSFSA-N
XLogP5.96
TPSA81.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.53
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 118675094
1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 89381997
[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
CID 87430418
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88857811
1-[(2-ethylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71487877
3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677342
1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71488153
(1E)-1-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 89391600
O-phenyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamothioate
CID 118675185
1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675195
2-chloro-5-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677276
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide (CID 89391612) is (Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide is Cc1ccccc1N/C(S)=C/C(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of (Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide?
The InChIKey is XTJLQXSYKQJJHE-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H20F3N5O2S/c1-16-4-2-3-5-21(16)31-23(36)14-22(34)30-18-8-6-17(7-9-18)24-29-15-33(32-24)19-10-12-20(13-11-19)35-25(26,27)28/h2-15,31,36H,1H3,(H,30,34)/b23-14-.
What are the key properties of (Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide?
(Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide has a molecular weight of 511.53 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-methylanilino)-3-sulfanyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 89391612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).