(Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C19H16F3N5O — CID 2817356

IUPAC(Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1cccc(C(F)(F)F)c1)c1nnnn1-c1ccccc1
InChIInChI=1S/C19H16F3N5O/c1-26(2)12-16(17(28)13-7-6-8-14(11-13)19(20,21)22)18-23-24-25-27(18)15-9-4-3-5-10-15/h3-12H,1-2H3/b16-12+
InChIKeyABWFLKSMNRWIRL-FOWTUZBSSA-N
MW387.37 g/mol
LogP3.47
Rot. Bonds5

About (Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 2817356) has the molecular formula C19H16F3N5O and a molecular weight of 387.37 g/mol. Its IUPAC name is (Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID2817356
Molecular FormulaC19H16F3N5O
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name(Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1cccc(C(F)(F)F)c1)c1nnnn1-c1ccccc1
InChIInChI=1S/C19H16F3N5O/c1-26(2)12-16(17(28)13-7-6-8-14(11-13)19(20,21)22)18-23-24-25-27(18)15-9-4-3-5-10-15/h3-12H,1-2H3/b16-12+
InChIKeyABWFLKSMNRWIRL-FOWTUZBSSA-N
XLogP3.47
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 2817356) is (Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is CN(C)/C=C(\C(=O)c1cccc(C(F)(F)F)c1)c1nnnn1-c1ccccc1.
What is the InChIKey of (Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is ABWFLKSMNRWIRL-FOWTUZBSSA-N. The full InChI is InChI=1S/C19H16F3N5O/c1-26(2)12-16(17(28)13-7-6-8-14(11-13)19(20,21)22)18-23-24-25-27(18)15-9-4-3-5-10-15/h3-12H,1-2H3/b16-12+.
What are the key properties of (Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 387.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 2817356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).