(Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

C20H17ClF3N5O — CID 144763531

IUPAC(Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCCCc1cc(-c2ncn(/C=C(\C(N)=O)c3ccc(Cl)nc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N5O/c1-2-3-12-6-14(8-15(7-12)20(22,23)24)19-27-11-29(28-19)10-16(18(25)30)13-4-5-17(21)26-9-13/h4-11H,2-3H2,1H3,(H2,25,30)/b16-10-
InChIKeyBXIIIQXTAQSUAR-YBEGLDIGSA-N
MW435.84 g/mol
LogP4.45
Rot. Bonds6

About (Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

(Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 144763531) has the molecular formula C20H17ClF3N5O and a molecular weight of 435.84 g/mol. Its IUPAC name is (Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
PubChem CID144763531
Molecular FormulaC20H17ClF3N5O
Molecular Weight435.84 g/mol
Exact Mass435.11
IUPAC Name(Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
SMILESCCCc1cc(-c2ncn(/C=C(\C(N)=O)c3ccc(Cl)nc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H17ClF3N5O/c1-2-3-12-6-14(8-15(7-12)20(22,23)24)19-27-11-29(28-19)10-16(18(25)30)13-4-5-17(21)26-9-13/h4-11H,2-3H2,1H3,(H2,25,30)/b16-10-
InChIKeyBXIIIQXTAQSUAR-YBEGLDIGSA-N
XLogP4.45
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.84
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Eltanexor
CID 86345880
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,6-difluoropyridin-3-yl)prop-2-enamide
CID 86580621
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(5-cyanopyridin-3-yl)prop-2-enamide
CID 86580945
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2-fluoropyridin-3-yl)prop-2-enamide
CID 86581371
(E)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-2-(pyridin-3-yl)acrylamide
CID 86582891
1-(2-chlorobenzoyl)-3-(3-pyridinyl)-1H-1,2,4-triazol-5-amine
CID 970713
3-(4-chlorophenyl)-1-(3-pyridinylcarbonyl)-1H-1,2,4-triazol-5-amine
CID 971718
2-(2-Chlorophenyl)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3311553
1-(4-chlorobenzoyl)-3-pyridin-3-yl-1H-1,2,4-triazol-5-amine
CID 5000438
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
CID 121369398
N-(4-chlorophenyl)-5-methyl-7-(pyridin-4-yl)-2-(trifluoromethyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135572654
1-(4-Chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3-(pyridin-3-YL)-1H-1,2,4-triazol-5-amine
CID 3923180

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The IUPAC name of (Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (CID 144763531) is (Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is CCCc1cc(-c2ncn(/C=C(\C(N)=O)c3ccc(Cl)nc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
The InChIKey is BXIIIQXTAQSUAR-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H17ClF3N5O/c1-2-3-12-6-14(8-15(7-12)20(22,23)24)19-27-11-29(28-19)10-16(18(25)30)13-4-5-17(21)26-9-13/h4-11H,2-3H2,1H3,(H2,25,30)/b16-10-.
What are the key properties of (Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?
(Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 435.84 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(6-chloro-3-pyridinyl)-3-[3-[3-propyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 144763531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).