3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide

C13H15N7S — CID 62685597

IUPAC3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C13H15N7S/c14-10(15)9-12(17-6-5-16-9)21-13-19-18-11(7-1-2-7)20(13)8-3-4-8/h5-8H,1-4H2,(H3,14,15)
InChIKeyFXFOYKBFAWRHSU-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.72
Rot. Bonds5

About 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide

3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide (PubChem CID 62685597) has the molecular formula C13H15N7S and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide.

Molecular Properties

Compound Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide
PubChem CID62685597
Molecular FormulaC13H15N7S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide
SMILES[H]/N=C(\N)c1nccnc1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C13H15N7S/c14-10(15)9-12(17-6-5-16-9)21-13-19-18-11(7-1-2-7)20(13)8-3-4-8/h5-8H,1-4H2,(H3,14,15)
InChIKeyFXFOYKBFAWRHSU-UHFFFAOYSA-N
XLogP1.72
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide?
The IUPAC name of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide (CID 62685597) is 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide.
What is the SMILES notation for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide?
The canonical SMILES for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide is [H]/N=C(\N)c1nccnc1Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide?
The InChIKey is FXFOYKBFAWRHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7S/c14-10(15)9-12(17-6-5-16-9)21-13-19-18-11(7-1-2-7)20(13)8-3-4-8/h5-8H,1-4H2,(H3,14,15).
What are the key properties of 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide?
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide has a molecular weight of 301.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide is sourced from PubChem (CID 62685597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).