N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C20H24N4O2S2 — CID 78816978

IUPACN-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCOc1ccc(C(NC(=O)CCn2c(-c3cccs3)n[nH]c2=S)C(C)C)cc1
InChIInChI=1S/C20H24N4O2S2/c1-13(2)18(14-6-8-15(26-3)9-7-14)21-17(25)10-11-24-19(22-23-20(24)27)16-5-4-12-28-16/h4-9,12-13,18H,10-11H2,1-3H3,(H,21,25)(H,23,27)
InChIKeyKVIMNZYFVNYRME-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.58
Rot. Bonds8

About N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 78816978) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
PubChem CID78816978
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC NameN-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
SMILESCOc1ccc(C(NC(=O)CCn2c(-c3cccs3)n[nH]c2=S)C(C)C)cc1
InChIInChI=1S/C20H24N4O2S2/c1-13(2)18(14-6-8-15(26-3)9-7-14)21-17(25)10-11-24-19(22-23-20(24)27)16-5-4-12-28-16/h4-9,12-13,18H,10-11H2,1-3H3,(H,21,25)(H,23,27)
InChIKeyKVIMNZYFVNYRME-UHFFFAOYSA-N
XLogP4.58
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 18107709
N-(2-phenylpropyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51230882
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55501653
N-[(2R)-1-(2-chlorophenyl)propan-2-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 51949761
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 134056996
N-(3-methylbutan-2-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46666252
2-(4-methoxyphenyl)-N'-[2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetyl]acetohydrazide
CID 24553899
N-(1-naphthalen-2-ylethyl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 46599170
N-(4-ethylphenyl)-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 16573371
N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 99716987
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 25475346
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55945323

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The IUPAC name of N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 78816978) is N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is COc1ccc(C(NC(=O)CCn2c(-c3cccs3)n[nH]c2=S)C(C)C)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
The InChIKey is KVIMNZYFVNYRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-13(2)18(14-6-8-15(26-3)9-7-14)21-17(25)10-11-24-19(22-23-20(24)27)16-5-4-12-28-16/h4-9,12-13,18H,10-11H2,1-3H3,(H,21,25)(H,23,27).
What are the key properties of N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?
N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 416.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 78816978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).