4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

C14H14N4S2 — CID 63239871

IUPAC4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1csc(CCn2c(-c3ccccc3)n[nH]c2=S)n1
InChIInChI=1S/C14H14N4S2/c1-10-9-20-12(15-10)7-8-18-13(16-17-14(18)19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,17,19)
InChIKeyJVHWCHQVDPFVTG-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.62
Rot. Bonds4

About 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 63239871) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID63239871
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1csc(CCn2c(-c3ccccc3)n[nH]c2=S)n1
InChIInChI=1S/C14H14N4S2/c1-10-9-20-12(15-10)7-8-18-13(16-17-14(18)19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,17,19)
InChIKeyJVHWCHQVDPFVTG-UHFFFAOYSA-N
XLogP3.62
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 63239871) is 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is Cc1csc(CCn2c(-c3ccccc3)n[nH]c2=S)n1.
What is the InChIKey of 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is JVHWCHQVDPFVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-10-9-20-12(15-10)7-8-18-13(16-17-14(18)19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,17,19).
What are the key properties of 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 302.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63239871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).