5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole

C12H15N3S — CID 79217465

IUPAC5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(CSc2ccccc2)n1
InChIInChI=1S/C12H15N3S/c1-9(2)12-13-11(14-15-12)8-16-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14,15)
InChIKeyBSMDQOPIJODEOW-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.22
Rot. Bonds4

About 5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole

5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole (PubChem CID 79217465) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole
PubChem CID79217465
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole
SMILESCC(C)c1n[nH]c(CSc2ccccc2)n1
InChIInChI=1S/C12H15N3S/c1-9(2)12-13-11(14-15-12)8-16-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14,15)
InChIKeyBSMDQOPIJODEOW-UHFFFAOYSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole?
The IUPAC name of 5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole (CID 79217465) is 5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole is CC(C)c1n[nH]c(CSc2ccccc2)n1.
What is the InChIKey of 5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole?
The InChIKey is BSMDQOPIJODEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9(2)12-13-11(14-15-12)8-16-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14,15).
What are the key properties of 5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole?
5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole has a molecular weight of 233.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenylsulfanylmethyl)-3-propan-2-yl-1H-1,2,4-triazole is sourced from PubChem (CID 79217465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).