N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C20H20N6OS2 — CID 16606311

IUPACN-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H20N6OS2/c27-18(9-13-25-19(23-24-20(25)28)17-3-1-14-29-17)21-11-8-15-4-6-16(7-5-15)26-12-2-10-22-26/h1-7,10,12,14H,8-9,11,13H2,(H,21,27)(H,24,28)
InChIKeyVVBWMOCAVDMCDA-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.60
Rot. Bonds8

About N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 16606311) has the molecular formula C20H20N6OS2 and a molecular weight of 424.56 g/mol. Its IUPAC name is N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID16606311
Molecular FormulaC20H20N6OS2
Molecular Weight424.56 g/mol
Exact Mass424.11
IUPAC NameN-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESO=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C20H20N6OS2/c27-18(9-13-25-19(23-24-20(25)28)17-3-1-14-29-17)21-11-8-15-4-6-16(7-5-15)26-12-2-10-22-26/h1-7,10,12,14H,8-9,11,13H2,(H,21,27)(H,24,28)
InChIKeyVVBWMOCAVDMCDA-UHFFFAOYSA-N
XLogP3.60
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 16606311) is N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is VVBWMOCAVDMCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS2/c27-18(9-13-25-19(23-24-20(25)28)17-3-1-14-29-17)21-11-8-15-4-6-16(7-5-15)26-12-2-10-22-26/h1-7,10,12,14H,8-9,11,13H2,(H,21,27)(H,24,28).
What are the key properties of N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 424.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 16606311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).