N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C23H24N4O3S — CID 86880364

IUPACN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESC#CCOc1cc(CNC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)ccc1OC
InChIInChI=1S/C23H24N4O3S/c1-4-13-30-20-14-17(7-10-19(20)29-3)15-24-21(28)11-12-27-22(25-26-23(27)31)18-8-5-16(2)6-9-18/h1,5-10,14H,11-13,15H2,2-3H3,(H,24,28)(H,26,31)
InChIKeyOTKDJBYVQBKOMU-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.64
Rot. Bonds9

About N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 86880364) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID86880364
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC NameN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESC#CCOc1cc(CNC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)ccc1OC
InChIInChI=1S/C23H24N4O3S/c1-4-13-30-20-14-17(7-10-19(20)29-3)15-24-21(28)11-12-27-22(25-26-23(27)31)18-8-5-16(2)6-9-18/h1,5-10,14H,11-13,15H2,2-3H3,(H,24,28)(H,26,31)
InChIKeyOTKDJBYVQBKOMU-UHFFFAOYSA-N
XLogP3.64
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614554
N-[(3-acetamidophenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55694081
N-[(4-fluoro-3-methylphenyl)methyl]-3-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17495954
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55858122
N-(3-acetamido-4-methoxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25474286
N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55977060
N-[2-[4-(hydroxymethyl)phenyl]ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 75444731
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
CID 30789698
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 27658884
N'-(4,6-dimethylpyrimidin-2-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanehydrazide
CID 26121509
N-(4-ethoxy-3-fluorophenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55955596
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24661080

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 86880364) is N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is C#CCOc1cc(CNC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)ccc1OC.
What is the InChIKey of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is OTKDJBYVQBKOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-4-13-30-20-14-17(7-10-19(20)29-3)15-24-21(28)11-12-27-22(25-26-23(27)31)18-8-5-16(2)6-9-18/h1,5-10,14H,11-13,15H2,2-3H3,(H,24,28)(H,26,31).
What are the key properties of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 436.54 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 86880364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).