(4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

C26H20FN7O2 — CID 167807303

IUPAC(4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
SMILESCc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C26H20FN7O2/c1-18-28-31-32-34(18)23(16-19-9-8-12-21(27)15-19)26(35)36-17-24-29-30-25(20-10-4-2-5-11-20)33(24)22-13-6-3-7-14-22/h2-16H,17H2,1H3/b23-16-
InChIKeyNXZXXRFUCFRQIP-KQWNVCNZSA-N
MW481.49 g/mol
LogP4.11
Rot. Bonds7

About (4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate

(4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (PubChem CID 167807303) has the molecular formula C26H20FN7O2 and a molecular weight of 481.49 g/mol. Its IUPAC name is (4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name(4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
PubChem CID167807303
Molecular FormulaC26H20FN7O2
Molecular Weight481.49 g/mol
Exact Mass481.17
IUPAC Name(4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
SMILESCc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1nnc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C26H20FN7O2/c1-18-28-31-32-34(18)23(16-19-9-8-12-21(27)15-19)26(35)36-17-24-29-30-25(20-10-4-2-5-11-20)33(24)22-13-6-3-7-14-22/h2-16H,17H2,1H3/b23-16-
InChIKeyNXZXXRFUCFRQIP-KQWNVCNZSA-N
XLogP4.11
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 31222687
(4-aminoquinazolin-2-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 31223042
quinolin-3-ylmethyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155944202
2-naphthalen-1-yloxyethyl (E)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate
CID 155946873
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 30510035
(2-chloro-6-fluorophenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7556916
[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 18277048
[2-(2,5-difluorophenyl)-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8572886
naphthalen-1-ylmethyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7908880
ethyl (Z)-3-(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 134094907
(3-fluoro-4-methoxyphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 6520692
(4-methylsulfanylphenyl)methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 7557012

Frequently Asked Questions

What is the IUPAC name of (4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of (4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate (CID 167807303) is (4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for (4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for (4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is Cc1nnnn1/C(=C\c1cccc(F)c1)C(=O)OCc1nnc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of (4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
The InChIKey is NXZXXRFUCFRQIP-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H20FN7O2/c1-18-28-31-32-34(18)23(16-19-9-8-12-21(27)15-19)26(35)36-17-24-29-30-25(20-10-4-2-5-11-20)33(24)22-13-6-3-7-14-22/h2-16H,17H2,1H3/b23-16-.
What are the key properties of (4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate?
(4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate has a molecular weight of 481.49 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diphenyl-1,2,4-triazol-3-yl)methyl (Z)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 167807303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).