1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde

C13H17N5OS — CID 63803710

IUPAC1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Sc2nnc3n2CCCCC3)c1C=O
InChIInChI=1S/C13H17N5OS/c1-9-10(8-19)12(17(2)16-9)20-13-15-14-11-6-4-3-5-7-18(11)13/h8H,3-7H2,1-2H3
InChIKeyNVUIXMYPKCBZPK-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.01
Rot. Bonds3

About 1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde

1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde (PubChem CID 63803710) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde
PubChem CID63803710
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(Sc2nnc3n2CCCCC3)c1C=O
InChIInChI=1S/C13H17N5OS/c1-9-10(8-19)12(17(2)16-9)20-13-15-14-11-6-4-3-5-7-18(11)13/h8H,3-7H2,1-2H3
InChIKeyNVUIXMYPKCBZPK-UHFFFAOYSA-N
XLogP2.01
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde (CID 63803710) is 1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde is Cc1nn(C)c(Sc2nnc3n2CCCCC3)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde?
The InChIKey is NVUIXMYPKCBZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9-10(8-19)12(17(2)16-9)20-13-15-14-11-6-4-3-5-7-18(11)13/h8H,3-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde?
1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde has a molecular weight of 291.38 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 63803710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).