1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one

C17H14Cl2N4OS — CID 2764893

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESC=CCn1c(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n[nH]c1=S
InChIInChI=1S/C17H14Cl2N4OS/c1-2-7-23-15(20-21-17(23)25)13-4-3-8-22(16(13)24)10-11-5-6-12(18)9-14(11)19/h2-6,8-9H,1,7,10H2,(H,21,25)
InChIKeyKUNZSKMULZUYQP-UHFFFAOYSA-N
MW393.30 g/mol
LogP4.31
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one

1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (PubChem CID 2764893) has the molecular formula C17H14Cl2N4OS and a molecular weight of 393.30 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
PubChem CID2764893
Molecular FormulaC17H14Cl2N4OS
Molecular Weight393.30 g/mol
Exact Mass392.03
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one
SMILESC=CCn1c(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n[nH]c1=S
InChIInChI=1S/C17H14Cl2N4OS/c1-2-7-23-15(20-21-17(23)25)13-4-3-8-22(16(13)24)10-11-5-6-12(18)9-14(11)19/h2-6,8-9H,1,7,10H2,(H,21,25)
InChIKeyKUNZSKMULZUYQP-UHFFFAOYSA-N
XLogP4.31
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one (CID 2764893) is 1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is C=CCn1c(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n[nH]c1=S.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
The InChIKey is KUNZSKMULZUYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4OS/c1-2-7-23-15(20-21-17(23)25)13-4-3-8-22(16(13)24)10-11-5-6-12(18)9-14(11)19/h2-6,8-9H,1,7,10H2,(H,21,25).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one?
1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one has a molecular weight of 393.30 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)pyridin-2-one is sourced from PubChem (CID 2764893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).