(Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

C13H14ClN3OS — CID 70592905

IUPAC(Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)/C(=C/c1ccc(Cl)s1)n1cncn1
InChIInChI=1S/C13H14ClN3OS/c1-13(2,3)12(18)10(17-8-15-7-16-17)6-9-4-5-11(14)19-9/h4-8H,1-3H3/b10-6-
InChIKeyZLQPFDJZMXNIRC-POHAHGRESA-N
MW295.80 g/mol
LogP3.61
Rot. Bonds3

About (Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one

(Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (PubChem CID 70592905) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is (Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.

Molecular Properties

Compound Name(Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
PubChem CID70592905
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name(Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
SMILESCC(C)(C)C(=O)/C(=C/c1ccc(Cl)s1)n1cncn1
InChIInChI=1S/C13H14ClN3OS/c1-13(2,3)12(18)10(17-8-15-7-16-17)6-9-4-5-11(14)19-9/h4-8H,1-3H3/b10-6-
InChIKeyZLQPFDJZMXNIRC-POHAHGRESA-N
XLogP3.61
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The IUPAC name of (Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one (CID 70592905) is (Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one.
What is the SMILES notation for (Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The canonical SMILES for (Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is CC(C)(C)C(=O)/C(=C/c1ccc(Cl)s1)n1cncn1.
What is the InChIKey of (Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
The InChIKey is ZLQPFDJZMXNIRC-POHAHGRESA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-13(2,3)12(18)10(17-8-15-7-16-17)6-9-4-5-11(14)19-9/h4-8H,1-3H3/b10-6-.
What are the key properties of (Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one?
(Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one has a molecular weight of 295.80 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5-chlorothiophen-2-yl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one is sourced from PubChem (CID 70592905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).