3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione

C16H17N3S2 — CID 4129464

IUPAC3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1scc(-c2n[nH]c(=S)n2C(C)c2ccccc2)c1C
InChIInChI=1S/C16H17N3S2/c1-10-12(3)21-9-14(10)15-17-18-16(20)19(15)11(2)13-7-5-4-6-8-13/h4-9,11H,1-3H3,(H,18,20)
InChIKeyAHYVDGFPKYGUAE-UHFFFAOYSA-N
MW315.47 g/mol
LogP4.90
Rot. Bonds3

About 3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione

3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 4129464) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID4129464
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
SMILESCc1scc(-c2n[nH]c(=S)n2C(C)c2ccccc2)c1C
InChIInChI=1S/C16H17N3S2/c1-10-12(3)21-9-14(10)15-17-18-16(20)19(15)11(2)13-7-5-4-6-8-13/h4-9,11H,1-3H3,(H,18,20)
InChIKeyAHYVDGFPKYGUAE-UHFFFAOYSA-N
XLogP4.90
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione (CID 4129464) is 3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione is Cc1scc(-c2n[nH]c(=S)n2C(C)c2ccccc2)c1C.
What is the InChIKey of 3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is AHYVDGFPKYGUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-10-12(3)21-9-14(10)15-17-18-16(20)19(15)11(2)13-7-5-4-6-8-13/h4-9,11H,1-3H3,(H,18,20).
What are the key properties of 3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione?
3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 315.47 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4129464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).