4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole

C9H17N3S — CID 89148013

IUPAC4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole
SMILESCSCCc1nnc(C(C)C)n1C
InChIInChI=1S/C9H17N3S/c1-7(2)9-11-10-8(12(9)3)5-6-13-4/h7H,5-6H2,1-4H3
InChIKeyBBSYYZSYNWKDTH-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.84
Rot. Bonds4

About 4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole

4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole (PubChem CID 89148013) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole
PubChem CID89148013
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole
SMILESCSCCc1nnc(C(C)C)n1C
InChIInChI=1S/C9H17N3S/c1-7(2)9-11-10-8(12(9)3)5-6-13-4/h7H,5-6H2,1-4H3
InChIKeyBBSYYZSYNWKDTH-UHFFFAOYSA-N
XLogP1.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole (CID 89148013) is 4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole is CSCCc1nnc(C(C)C)n1C.
What is the InChIKey of 4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole?
The InChIKey is BBSYYZSYNWKDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-7(2)9-11-10-8(12(9)3)5-6-13-4/h7H,5-6H2,1-4H3.
What are the key properties of 4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole?
4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole has a molecular weight of 199.32 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylsulfanylethyl)-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 89148013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).