N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide

C17H18N4OS3 — CID 31330622

IUPACN-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESC=CCN(Cc1cccs1)C(=O)CCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C17H18N4OS3/c1-2-8-20(12-13-5-3-10-24-13)15(22)7-9-21-16(18-19-17(21)23)14-6-4-11-25-14/h2-6,10-11H,1,7-9,12H2,(H,19,23)
InChIKeyFEBWIGUUUIHUHK-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.34
Rot. Bonds8

About N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide

N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 31330622) has the molecular formula C17H18N4OS3 and a molecular weight of 390.56 g/mol. Its IUPAC name is N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound NameN-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide
PubChem CID31330622
Molecular FormulaC17H18N4OS3
Molecular Weight390.56 g/mol
Exact Mass390.06
IUPAC NameN-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide
SMILESC=CCN(Cc1cccs1)C(=O)CCn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C17H18N4OS3/c1-2-8-20(12-13-5-3-10-24-13)15(22)7-9-21-16(18-19-17(21)23)14-6-4-11-25-14/h2-6,10-11H,1,7-9,12H2,(H,19,23)
InChIKeyFEBWIGUUUIHUHK-UHFFFAOYSA-N
XLogP4.34
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)propanamide
CID 24548158
N-methyl-N-[(2-methylphenyl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18114066
(2R)-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enyl-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 52908661
N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 29263320
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18118208
4-(1,3-benzothiazol-2-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)butanamide
CID 78801574
2-(4-methylphenoxy)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 67511579
N-(3-methylbutyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18107709
N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 38259269
N-[(4-bromothiophen-2-yl)methyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55866474
N-[4-[[3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 42018215
N-(4-ethylphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16573371

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide (CID 31330622) is N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide is C=CCN(Cc1cccs1)C(=O)CCn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is FEBWIGUUUIHUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS3/c1-2-8-20(12-13-5-3-10-24-13)15(22)7-9-21-16(18-19-17(21)23)14-6-4-11-25-14/h2-6,10-11H,1,7-9,12H2,(H,19,23).
What are the key properties of N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide?
N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 390.56 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 31330622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).