2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide

C7H12N4OS — CID 136930758

IUPAC2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1cn[nH]n1
InChIInChI=1S/C7H12N4OS/c1-7(2,3)13(12)9-5-6-4-8-11-10-6/h4-5H,1-3H3,(H,8,10,11)
InChIKeyWFIICALQRLJAMC-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.69
Rot. Bonds2

About 2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide

2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide (PubChem CID 136930758) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide
PubChem CID136930758
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=Cc1cn[nH]n1
InChIInChI=1S/C7H12N4OS/c1-7(2,3)13(12)9-5-6-4-8-11-10-6/h4-5H,1-3H3,(H,8,10,11)
InChIKeyWFIICALQRLJAMC-UHFFFAOYSA-N
XLogP0.69
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl (3-aminotriazol-4-yl)methanesulfonate
CID 91053528
4-(ethylsulfinylmethyl)-2H-triazole
CID 59155125
(NE)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide
CID 136475532
1-butylsulfanyl-4-methyl-2H-triazol-1-ium bromide
CID 168154206
2H-triazol-4-ylmethanesulfonamide
CID 112639831
(R)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide
CID 137239065
(S)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide
CID 137239066
1-butylsulfanyl-4-methyl-2H-triazol-1-ium
CID 168154207

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide (CID 136930758) is 2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide is CC(C)(C)S(=O)N=Cc1cn[nH]n1.
What is the InChIKey of 2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide?
The InChIKey is WFIICALQRLJAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-7(2,3)13(12)9-5-6-4-8-11-10-6/h4-5H,1-3H3,(H,8,10,11).
What are the key properties of 2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide?
2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide has a molecular weight of 200.27 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide is sourced from PubChem (CID 136930758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).