2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate

C7H12N4O2S — CID 647969

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate
SMILESCc1nnc(SCCOC(N)=O)n1C
InChIInChI=1S/C7H12N4O2S/c1-5-9-10-7(11(5)2)14-4-3-13-6(8)12/h3-4H2,1-2H3,(H2,8,12)
InChIKeyGTOVHVMXUFTNBJ-UHFFFAOYSA-N
MW216.27 g/mol
LogP0.31
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate (PubChem CID 647969) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate
PubChem CID647969
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate
SMILESCc1nnc(SCCOC(N)=O)n1C
InChIInChI=1S/C7H12N4O2S/c1-5-9-10-7(11(5)2)14-4-3-13-6(8)12/h3-4H2,1-2H3,(H2,8,12)
InChIKeyGTOVHVMXUFTNBJ-UHFFFAOYSA-N
XLogP0.31
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate (CID 647969) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate is Cc1nnc(SCCOC(N)=O)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate?
The InChIKey is GTOVHVMXUFTNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c1-5-9-10-7(11(5)2)14-4-3-13-6(8)12/h3-4H2,1-2H3,(H2,8,12).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate has a molecular weight of 216.27 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl carbamate is sourced from PubChem (CID 647969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).