4-(tert-butylsulfanylmethyl)-2-methyltriazole

C8H15N3S — CID 126996501

IUPAC4-(tert-butylsulfanylmethyl)-2-methyltriazole
SMILESCn1ncc(CSC(C)(C)C)n1
InChIInChI=1S/C8H15N3S/c1-8(2,3)12-6-7-5-9-11(4)10-7/h5H,6H2,1-4H3
InChIKeyBRUVDQCPRMDJHM-UHFFFAOYSA-N
MW185.30 g/mol
LogP1.85
Rot. Bonds2

About 4-(tert-butylsulfanylmethyl)-2-methyltriazole

4-(tert-butylsulfanylmethyl)-2-methyltriazole (PubChem CID 126996501) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 4-(tert-butylsulfanylmethyl)-2-methyltriazole.

Molecular Properties

Compound Name4-(tert-butylsulfanylmethyl)-2-methyltriazole
PubChem CID126996501
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name4-(tert-butylsulfanylmethyl)-2-methyltriazole
SMILESCn1ncc(CSC(C)(C)C)n1
InChIInChI=1S/C8H15N3S/c1-8(2,3)12-6-7-5-9-11(4)10-7/h5H,6H2,1-4H3
InChIKeyBRUVDQCPRMDJHM-UHFFFAOYSA-N
XLogP1.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfanylmethyl)-2-methyltriazole?
The IUPAC name of 4-(tert-butylsulfanylmethyl)-2-methyltriazole (CID 126996501) is 4-(tert-butylsulfanylmethyl)-2-methyltriazole.
What is the SMILES notation for 4-(tert-butylsulfanylmethyl)-2-methyltriazole?
The canonical SMILES for 4-(tert-butylsulfanylmethyl)-2-methyltriazole is Cn1ncc(CSC(C)(C)C)n1.
What is the InChIKey of 4-(tert-butylsulfanylmethyl)-2-methyltriazole?
The InChIKey is BRUVDQCPRMDJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-8(2,3)12-6-7-5-9-11(4)10-7/h5H,6H2,1-4H3.
What are the key properties of 4-(tert-butylsulfanylmethyl)-2-methyltriazole?
4-(tert-butylsulfanylmethyl)-2-methyltriazole has a molecular weight of 185.30 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylmethyl)-2-methyltriazole is sourced from PubChem (CID 126996501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).