N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

C13H17N5OS — CID 61479977

IUPACN-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESCCCNC(=O)C(C)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C13H17N5OS/c1-3-6-15-12(19)9(2)18-11(16-17-13(18)20)10-4-7-14-8-5-10/h4-5,7-9H,3,6H2,1-2H3,(H,15,19)(H,17,20)
InChIKeyOCYAWWHHPUMQKM-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.09
Rot. Bonds5

About N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide

N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 61479977) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID61479977
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC NameN-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
SMILESCCCNC(=O)C(C)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C13H17N5OS/c1-3-6-15-12(19)9(2)18-11(16-17-13(18)20)10-4-7-14-8-5-10/h4-5,7-9H,3,6H2,1-2H3,(H,15,19)(H,17,20)
InChIKeyOCYAWWHHPUMQKM-UHFFFAOYSA-N
XLogP2.09
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide (CID 61479977) is N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is CCCNC(=O)C(C)n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is OCYAWWHHPUMQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-3-6-15-12(19)9(2)18-11(16-17-13(18)20)10-4-7-14-8-5-10/h4-5,7-9H,3,6H2,1-2H3,(H,15,19)(H,17,20).
What are the key properties of N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide?
N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 291.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 61479977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).