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

C7H12N4OS — CID 137239066

IUPAC(S)-2-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)/t13-/m0/s1
InChIKeyWFIICALQRLJAMC-ZDUSSCGKSA-N
MW200.27 g/mol
LogP0.69
Rot. Bonds2

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

(S)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide (PubChem CID 137239066) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is (S)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide.

Molecular Properties

Compound Name(S)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide
PubChem CID137239066
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name(S)-2-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)/t13-/m0/s1
InChIKeyWFIICALQRLJAMC-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of (S)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide?
The IUPAC name of (S)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide (CID 137239066) is (S)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide.
What is the SMILES notation for (S)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide?
The canonical SMILES for (S)-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 (S)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide?
The InChIKey is WFIICALQRLJAMC-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of (S)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide?
(S)-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 (S)-2-methyl-N-(2H-triazol-4-ylmethylidene)propane-2-sulfinamide is sourced from PubChem (CID 137239066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).