3,5-dimethyl-4-sulfanyl-1,2,4-triazole

C4H7N3S — CID 21492708

IUPAC3,5-dimethyl-4-sulfanyl-1,2,4-triazole
SMILESCc1nnc(C)n1S
InChIInChI=1S/C4H7N3S/c1-3-5-6-4(2)7(3)8/h8H,1-2H3
InChIKeyRTPRLCIBHBKBDF-UHFFFAOYSA-N
MW129.19 g/mol
LogP0.59
Rot. Bonds

About 3,5-dimethyl-4-sulfanyl-1,2,4-triazole

3,5-dimethyl-4-sulfanyl-1,2,4-triazole (PubChem CID 21492708) has the molecular formula C4H7N3S and a molecular weight of 129.19 g/mol. Its IUPAC name is 3,5-dimethyl-4-sulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3,5-dimethyl-4-sulfanyl-1,2,4-triazole
PubChem CID21492708
Molecular FormulaC4H7N3S
Molecular Weight129.19 g/mol
Exact Mass129.04
IUPAC Name3,5-dimethyl-4-sulfanyl-1,2,4-triazole
SMILESCc1nnc(C)n1S
InChIInChI=1S/C4H7N3S/c1-3-5-6-4(2)7(3)8/h8H,1-2H3
InChIKeyRTPRLCIBHBKBDF-UHFFFAOYSA-N
XLogP0.59
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-3,5-dimethyl-1,2,4-triazole
CID 229800
N,N,3,5-tetramethyl-1,2,4-triazol-4-amine
CID 3419382
3,4,5-Trimethyl-4H-1,2,4-triazole
CID 573470
5-Methyl-sulfanyl-1h-1,2,4-triazol-3-amine
CID 69438734
3-Azido-5-methyl-1,2,4-triazol-4-amine
CID 85699494
3,5-Dimethyl-4-(trifluoromethyl)-1,2,4-triazole
CID 20719698
3-Methyl-5-(trifluoromethyl)-1,2-diaza-4-azanidacyclopenta-2,5-diene
CID 51397714
1-Iodo-3-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 143593337
1-Iodo-5-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 144505237
[3-Methyl-5-(trifluoromethyl)-1,2,4-triazol-1-yl]alumane
CID 162606636
3,5-Dimethyl-4H-1,2,4-triazol-4-ol
CID 9989238
1,3,5-Trimethyl-1H-1,2,4-triazole
CID 13101797

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-sulfanyl-1,2,4-triazole?
The IUPAC name of 3,5-dimethyl-4-sulfanyl-1,2,4-triazole (CID 21492708) is 3,5-dimethyl-4-sulfanyl-1,2,4-triazole.
What is the SMILES notation for 3,5-dimethyl-4-sulfanyl-1,2,4-triazole?
The canonical SMILES for 3,5-dimethyl-4-sulfanyl-1,2,4-triazole is Cc1nnc(C)n1S.
What is the InChIKey of 3,5-dimethyl-4-sulfanyl-1,2,4-triazole?
The InChIKey is RTPRLCIBHBKBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S/c1-3-5-6-4(2)7(3)8/h8H,1-2H3.
What are the key properties of 3,5-dimethyl-4-sulfanyl-1,2,4-triazole?
3,5-dimethyl-4-sulfanyl-1,2,4-triazole has a molecular weight of 129.19 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-sulfanyl-1,2,4-triazole is sourced from PubChem (CID 21492708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).