(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol

C7H10F3N3S2 — CID 143770362

IUPAC(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol
SMILESCc1cnn(C(S)SCCC(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S2/c1-5-4-11-13(12-5)6(14)15-3-2-7(8,9)10/h4,6,14H,2-3H2,1H3
InChIKeyKTSDKPADEPFNDT-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.66
Rot. Bonds4

About (4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol

(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol (PubChem CID 143770362) has the molecular formula C7H10F3N3S2 and a molecular weight of 257.31 g/mol. Its IUPAC name is (4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol.

Molecular Properties

Compound Name(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol
PubChem CID143770362
Molecular FormulaC7H10F3N3S2
Molecular Weight257.31 g/mol
Exact Mass257.03
IUPAC Name(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol
SMILESCc1cnn(C(S)SCCC(F)(F)F)n1
InChIInChI=1S/C7H10F3N3S2/c1-5-4-11-13(12-5)6(14)15-3-2-7(8,9)10/h4,6,14H,2-3H2,1H3
InChIKeyKTSDKPADEPFNDT-UHFFFAOYSA-N
XLogP2.66
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol?
The IUPAC name of (4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol (CID 143770362) is (4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol.
What is the SMILES notation for (4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol?
The canonical SMILES for (4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol is Cc1cnn(C(S)SCCC(F)(F)F)n1.
What is the InChIKey of (4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol?
The InChIKey is KTSDKPADEPFNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S2/c1-5-4-11-13(12-5)6(14)15-3-2-7(8,9)10/h4,6,14H,2-3H2,1H3.
What are the key properties of (4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol?
(4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol has a molecular weight of 257.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyltriazol-2-yl)-(3,3,3-trifluoropropylsulfanyl)methanethiol is sourced from PubChem (CID 143770362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).