N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C21H19N5O2S2 — CID 38669290

IUPACN-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C21H19N5O2S2/c27-19(9-11-26-20(24-25-21(26)29)18-8-4-12-30-18)23-15-6-3-7-17(13-15)28-14-16-5-1-2-10-22-16/h1-8,10,12-13H,9,11,14H2,(H,23,27)(H,25,29)
InChIKeyYHVQKQRCBUQFPM-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.67
Rot. Bonds8

About N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 38669290) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID38669290
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC NameN-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1cccc(OCc2ccccn2)c1
InChIInChI=1S/C21H19N5O2S2/c27-19(9-11-26-20(24-25-21(26)29)18-8-4-12-30-18)23-15-6-3-7-17(13-15)28-14-16-5-1-2-10-22-16/h1-8,10,12-13H,9,11,14H2,(H,23,27)(H,25,29)
InChIKeyYHVQKQRCBUQFPM-UHFFFAOYSA-N
XLogP4.67
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
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3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-3-yl)propanamide
CID 112809730

Frequently Asked Questions

What is the IUPAC name of N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 38669290) is N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1cccc(OCc2ccccn2)c1.
What is the InChIKey of N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is YHVQKQRCBUQFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c27-19(9-11-26-20(24-25-21(26)29)18-8-4-12-30-18)23-15-6-3-7-17(13-15)28-14-16-5-1-2-10-22-16/h1-8,10,12-13H,9,11,14H2,(H,23,27)(H,25,29).
What are the key properties of N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 437.55 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pyridin-2-ylmethoxy)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 38669290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).