4-(cyclopentylsulfanylmethyl)-2-methyltriazole

C9H15N3S — CID 130723744

IUPAC4-(cyclopentylsulfanylmethyl)-2-methyltriazole
SMILESCn1ncc(CSC2CCCC2)n1
InChIInChI=1S/C9H15N3S/c1-12-10-6-8(11-12)7-13-9-4-2-3-5-9/h6,9H,2-5,7H2,1H3
InChIKeyLEXGATVQKXYHMY-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.99
Rot. Bonds3

About 4-(cyclopentylsulfanylmethyl)-2-methyltriazole

4-(cyclopentylsulfanylmethyl)-2-methyltriazole (PubChem CID 130723744) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 4-(cyclopentylsulfanylmethyl)-2-methyltriazole.

Molecular Properties

Compound Name4-(cyclopentylsulfanylmethyl)-2-methyltriazole
PubChem CID130723744
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name4-(cyclopentylsulfanylmethyl)-2-methyltriazole
SMILESCn1ncc(CSC2CCCC2)n1
InChIInChI=1S/C9H15N3S/c1-12-10-6-8(11-12)7-13-9-4-2-3-5-9/h6,9H,2-5,7H2,1H3
InChIKeyLEXGATVQKXYHMY-UHFFFAOYSA-N
XLogP1.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylsulfanylmethyl)-2-methyltriazole?
The IUPAC name of 4-(cyclopentylsulfanylmethyl)-2-methyltriazole (CID 130723744) is 4-(cyclopentylsulfanylmethyl)-2-methyltriazole.
What is the SMILES notation for 4-(cyclopentylsulfanylmethyl)-2-methyltriazole?
The canonical SMILES for 4-(cyclopentylsulfanylmethyl)-2-methyltriazole is Cn1ncc(CSC2CCCC2)n1.
What is the InChIKey of 4-(cyclopentylsulfanylmethyl)-2-methyltriazole?
The InChIKey is LEXGATVQKXYHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-12-10-6-8(11-12)7-13-9-4-2-3-5-9/h6,9H,2-5,7H2,1H3.
What are the key properties of 4-(cyclopentylsulfanylmethyl)-2-methyltriazole?
4-(cyclopentylsulfanylmethyl)-2-methyltriazole has a molecular weight of 197.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylsulfanylmethyl)-2-methyltriazole is sourced from PubChem (CID 130723744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).