3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole

C16H15N3S2 — CID 10892375

IUPAC3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole
SMILESCSc1ccc(-c2n[nH]c(-c3ccc(SC)cc3)n2)cc1
InChIInChI=1S/C16H15N3S2/c1-20-13-7-3-11(4-8-13)15-17-16(19-18-15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3,(H,17,18,19)
InChIKeyKTLAKOMTSNRDCS-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.58
Rot. Bonds4

About 3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole

3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole (PubChem CID 10892375) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole
PubChem CID10892375
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC Name3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole
SMILESCSc1ccc(-c2n[nH]c(-c3ccc(SC)cc3)n2)cc1
InChIInChI=1S/C16H15N3S2/c1-20-13-7-3-11(4-8-13)15-17-16(19-18-15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3,(H,17,18,19)
InChIKeyKTLAKOMTSNRDCS-UHFFFAOYSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole (CID 10892375) is 3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole is CSc1ccc(-c2n[nH]c(-c3ccc(SC)cc3)n2)cc1.
What is the InChIKey of 3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole?
The InChIKey is KTLAKOMTSNRDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c1-20-13-7-3-11(4-8-13)15-17-16(19-18-15)12-5-9-14(21-2)10-6-12/h3-10H,1-2H3,(H,17,18,19).
What are the key properties of 3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole?
3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole has a molecular weight of 313.45 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-methylsulfanylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 10892375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).