N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine

C10H12N6OS — CID 138514693

IUPACN-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine
SMILESC=Nn1c(SOC)nnc1-c1n[nH]c2c1CCC2
InChIInChI=1S/C10H12N6OS/c1-11-16-9(14-15-10(16)18-17-2)8-6-4-3-5-7(6)12-13-8/h1,3-5H2,2H3,(H,12,13)
InChIKeyUCUIGPMDMKDXKD-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.27
Rot. Bonds4

About N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine

N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine (PubChem CID 138514693) has the molecular formula C10H12N6OS and a molecular weight of 264.31 g/mol. Its IUPAC name is N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine.

Molecular Properties

Compound NameN-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine
PubChem CID138514693
Molecular FormulaC10H12N6OS
Molecular Weight264.31 g/mol
Exact Mass264.08
IUPAC NameN-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine
SMILESC=Nn1c(SOC)nnc1-c1n[nH]c2c1CCC2
InChIInChI=1S/C10H12N6OS/c1-11-16-9(14-15-10(16)18-17-2)8-6-4-3-5-7(6)12-13-8/h1,3-5H2,2H3,(H,12,13)
InChIKeyUCUIGPMDMKDXKD-UHFFFAOYSA-N
XLogP1.27
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-3-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665761
6-methyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665766
6-cyclohexyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127043538
3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127044052
1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine
CID 77083975
methyl {[4-amino-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 4904941
2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide
CID 50960658
{[4-amino-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 4908910
2-{[4-amino-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 4909787
3-((2-methylallyl)thio)-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazol-4-amine
CID 4910458
2-[[4-Amino-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7555737
3-(1,4,5,6-Tetrahydrocyclopenta[d]pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
CID 23006572

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine?
The IUPAC name of N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine (CID 138514693) is N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine.
What is the SMILES notation for N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine?
The canonical SMILES for N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine is C=Nn1c(SOC)nnc1-c1n[nH]c2c1CCC2.
What is the InChIKey of N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine?
The InChIKey is UCUIGPMDMKDXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6OS/c1-11-16-9(14-15-10(16)18-17-2)8-6-4-3-5-7(6)12-13-8/h1,3-5H2,2H3,(H,12,13).
What are the key properties of N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine?
N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine has a molecular weight of 264.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxysulfanyl-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1,2,4-triazol-4-yl]methanimine is sourced from PubChem (CID 138514693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).