4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide

C13H17N5OS — CID 62884113

IUPAC4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2n[nH]c(=O)n2CCC)cc1
InChIInChI=1S/C13H17N5OS/c1-2-7-18-12(19)16-17-13(18)20-8-9-3-5-10(6-4-9)11(14)15/h3-6H,2,7-8H2,1H3,(H3,14,15)(H,16,19)
InChIKeyAKYSOLQBCDQZKC-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.56
Rot. Bonds6

About 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide

4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide (PubChem CID 62884113) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
PubChem CID62884113
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2n[nH]c(=O)n2CCC)cc1
InChIInChI=1S/C13H17N5OS/c1-2-7-18-12(19)16-17-13(18)20-8-9-3-5-10(6-4-9)11(14)15/h3-6H,2,7-8H2,1H3,(H3,14,15)(H,16,19)
InChIKeyAKYSOLQBCDQZKC-UHFFFAOYSA-N
XLogP1.56
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide (CID 62884113) is 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2n[nH]c(=O)n2CCC)cc1.
What is the InChIKey of 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide?
The InChIKey is AKYSOLQBCDQZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-2-7-18-12(19)16-17-13(18)20-8-9-3-5-10(6-4-9)11(14)15/h3-6H,2,7-8H2,1H3,(H3,14,15)(H,16,19).
What are the key properties of 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide?
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide has a molecular weight of 291.38 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 62884113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).