1-(benzylsulfanylmethyl)-1,2,4-triazole

C10H11N3S — CID 134830861

IUPAC1-(benzylsulfanylmethyl)-1,2,4-triazole
SMILESc1ccc(CSCn2cncn2)cc1
InChIInChI=1S/C10H11N3S/c1-2-4-10(5-3-1)6-14-9-13-8-11-7-12-13/h1-5,7-8H,6,9H2
InChIKeyHKWIKDKMLRHNAC-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.17
Rot. Bonds4

About 1-(benzylsulfanylmethyl)-1,2,4-triazole

1-(benzylsulfanylmethyl)-1,2,4-triazole (PubChem CID 134830861) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 1-(benzylsulfanylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(benzylsulfanylmethyl)-1,2,4-triazole
PubChem CID134830861
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name1-(benzylsulfanylmethyl)-1,2,4-triazole
SMILESc1ccc(CSCn2cncn2)cc1
InChIInChI=1S/C10H11N3S/c1-2-4-10(5-3-1)6-14-9-13-8-11-7-12-13/h1-5,7-8H,6,9H2
InChIKeyHKWIKDKMLRHNAC-UHFFFAOYSA-N
XLogP2.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzylsulfanylmethyl)-1,2,4-triazole?
The IUPAC name of 1-(benzylsulfanylmethyl)-1,2,4-triazole (CID 134830861) is 1-(benzylsulfanylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(benzylsulfanylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-(benzylsulfanylmethyl)-1,2,4-triazole is c1ccc(CSCn2cncn2)cc1.
What is the InChIKey of 1-(benzylsulfanylmethyl)-1,2,4-triazole?
The InChIKey is HKWIKDKMLRHNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-2-4-10(5-3-1)6-14-9-13-8-11-7-12-13/h1-5,7-8H,6,9H2.
What are the key properties of 1-(benzylsulfanylmethyl)-1,2,4-triazole?
1-(benzylsulfanylmethyl)-1,2,4-triazole has a molecular weight of 205.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylsulfanylmethyl)-1,2,4-triazole is sourced from PubChem (CID 134830861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).