3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole

C14H13N3S2 — CID 2427019

IUPAC3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCc1ccc(CSc2n[nH]c(-c3cccs3)n2)cc1
InChIInChI=1S/C14H13N3S2/c1-10-4-6-11(7-5-10)9-19-14-15-13(16-17-14)12-3-2-8-18-12/h2-8H,9H2,1H3,(H,15,16,17)
InChIKeyKSYHKHOMTHIFQO-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.13
Rot. Bonds4

About 3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole

3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole (PubChem CID 2427019) has the molecular formula C14H13N3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
PubChem CID2427019
Molecular FormulaC14H13N3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole
SMILESCc1ccc(CSc2n[nH]c(-c3cccs3)n2)cc1
InChIInChI=1S/C14H13N3S2/c1-10-4-6-11(7-5-10)9-19-14-15-13(16-17-14)12-3-2-8-18-12/h2-8H,9H2,1H3,(H,15,16,17)
InChIKeyKSYHKHOMTHIFQO-UHFFFAOYSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The IUPAC name of 3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole (CID 2427019) is 3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole is Cc1ccc(CSc2n[nH]c(-c3cccs3)n2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
The InChIKey is KSYHKHOMTHIFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S2/c1-10-4-6-11(7-5-10)9-19-14-15-13(16-17-14)12-3-2-8-18-12/h2-8H,9H2,1H3,(H,15,16,17).
What are the key properties of 3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole?
3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole has a molecular weight of 287.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylsulfanyl]-5-thiophen-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 2427019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).