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

C16H22N4O2S — CID 34837684

IUPACN,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCN(CC)C(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C16H22N4O2S/c1-4-19(5-2)14(21)10-11-20-15(17-18-16(20)23)12-6-8-13(22-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,18,23)
InChIKeyOXAJTJNVOZPGEG-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.87
Rot. Bonds7

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

N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 34837684) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID34837684
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC NameN,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCN(CC)C(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S
InChIInChI=1S/C16H22N4O2S/c1-4-19(5-2)14(21)10-11-20-15(17-18-16(20)23)12-6-8-13(22-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,18,23)
InChIKeyOXAJTJNVOZPGEG-UHFFFAOYSA-N
XLogP2.87
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 18114353
N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
N-[2-(3,5-dimethylphenoxy)ethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide
CID 31643688
N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55977060
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethyl-N-(4-fluorophenyl)propanamide
CID 78837427
N-[(4-bromothiophen-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide
CID 55844119
N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55547900
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24546568
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 24552184
N-cyclohexyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614526
N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614554
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methylpropanamide
CID 27854055

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 34837684) is N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCN(CC)C(=O)CCn1c(-c2ccc(OC)cc2)n[nH]c1=S.
What is the InChIKey of N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is OXAJTJNVOZPGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-19(5-2)14(21)10-11-20-15(17-18-16(20)23)12-6-8-13(22-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,18,23).
What are the key properties of N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 334.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 34837684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).