(2-methyltriazol-4-yl)methanethiol

C4H7N3S — CID 88669587

IUPAC(2-methyltriazol-4-yl)methanethiol
SMILESCn1ncc(CS)n1
InChIInChI=1S/C4H7N3S/c1-7-5-2-4(3-8)6-7/h2,8H,3H2,1H3
InChIKeyBWFCCPQIYZEAKN-UHFFFAOYSA-N
MW129.19 g/mol
LogP0.24
Rot. Bonds1

About (2-methyltriazol-4-yl)methanethiol

(2-methyltriazol-4-yl)methanethiol (PubChem CID 88669587) has the molecular formula C4H7N3S and a molecular weight of 129.19 g/mol. Its IUPAC name is (2-methyltriazol-4-yl)methanethiol.

Molecular Properties

Compound Name(2-methyltriazol-4-yl)methanethiol
PubChem CID88669587
Molecular FormulaC4H7N3S
Molecular Weight129.19 g/mol
Exact Mass129.04
IUPAC Name(2-methyltriazol-4-yl)methanethiol
SMILESCn1ncc(CS)n1
InChIInChI=1S/C4H7N3S/c1-7-5-2-4(3-8)6-7/h2,8H,3H2,1H3
InChIKeyBWFCCPQIYZEAKN-UHFFFAOYSA-N
XLogP0.24
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.19
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyltriazol-4-yl)methanethiol?
The IUPAC name of (2-methyltriazol-4-yl)methanethiol (CID 88669587) is (2-methyltriazol-4-yl)methanethiol.
What is the SMILES notation for (2-methyltriazol-4-yl)methanethiol?
The canonical SMILES for (2-methyltriazol-4-yl)methanethiol is Cn1ncc(CS)n1.
What is the InChIKey of (2-methyltriazol-4-yl)methanethiol?
The InChIKey is BWFCCPQIYZEAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S/c1-7-5-2-4(3-8)6-7/h2,8H,3H2,1H3.
What are the key properties of (2-methyltriazol-4-yl)methanethiol?
(2-methyltriazol-4-yl)methanethiol has a molecular weight of 129.19 g/mol, XLogP of 0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyltriazol-4-yl)methanethiol is sourced from PubChem (CID 88669587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).