methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate

C18H18F3N3O3 — CID 155296479

IUPACmethyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC=C(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C18H18F3N3O3/c1-17(16(25)26-2)9-7-12(8-10-17)15-22-11-24(23-15)13-3-5-14(6-4-13)27-18(19,20)21/h3-7,11H,8-10H2,1-2H3
InChIKeyNVSVUPXDWXDZAC-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.91
Rot. Bonds4

About methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate

methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 155296479) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate
PubChem CID155296479
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Namemethyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC=C(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C18H18F3N3O3/c1-17(16(25)26-2)9-7-12(8-10-17)15-22-11-24(23-15)13-3-5-14(6-4-13)27-18(19,20)21/h3-7,11H,8-10H2,1-2H3
InChIKeyNVSVUPXDWXDZAC-UHFFFAOYSA-N
XLogP3.91
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-2-en-1-yl]carbamic acid
CID 155286913
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
2-methyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404204
[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
CID 129294677
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]but-2-enoic acid
CID 90404144
(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-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine
CID 90412866
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
1-(4-methoxyphenyl)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]thiourea
CID 118675195
[(2S,3R,4R,5R)-4-ethoxy-3,5-dimethoxy-6,6-dimethyloxan-2-yl] N-[2-bromo-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 162545854
[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl] 2,2,2-trifluoroacetate
CID 151572412

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate (CID 155296479) is methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate is COC(=O)C1(C)CC=C(c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)CC1.
What is the InChIKey of methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate?
The InChIKey is NVSVUPXDWXDZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-17(16(25)26-2)9-7-12(8-10-17)15-22-11-24(23-15)13-3-5-14(6-4-13)27-18(19,20)21/h3-7,11H,8-10H2,1-2H3.
What are the key properties of methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate?
methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 381.35 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 155296479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).