3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C14H11ClN4S2 — CID 1478827

IUPAC3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2csc(-c3ccc(Cl)cc3)n2)n[nH]c1=S
InChIInChI=1S/C14H11ClN4S2/c1-2-7-19-12(17-18-14(19)20)11-8-21-13(16-11)9-3-5-10(15)6-4-9/h2-6,8H,1,7H2,(H,18,20)
InChIKeyHKYVJMARAHRXGA-UHFFFAOYSA-N
MW334.86 g/mol
LogP4.57
Rot. Bonds4

About 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 1478827) has the molecular formula C14H11ClN4S2 and a molecular weight of 334.86 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID1478827
Molecular FormulaC14H11ClN4S2
Molecular Weight334.86 g/mol
Exact Mass334.01
IUPAC Name3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2csc(-c3ccc(Cl)cc3)n2)n[nH]c1=S
InChIInChI=1S/C14H11ClN4S2/c1-2-7-19-12(17-18-14(19)20)11-8-21-13(16-11)9-3-5-10(15)6-4-9/h2-6,8H,1,7H2,(H,18,20)
InChIKeyHKYVJMARAHRXGA-UHFFFAOYSA-N
XLogP4.57
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.86
LogP ≤ 54.57
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 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 1478827) is 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2csc(-c3ccc(Cl)cc3)n2)n[nH]c1=S.
What is the InChIKey of 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is HKYVJMARAHRXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4S2/c1-2-7-19-12(17-18-14(19)20)11-8-21-13(16-11)9-3-5-10(15)6-4-9/h2-6,8H,1,7H2,(H,18,20).
What are the key properties of 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 334.86 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1478827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).