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

C19H19FN4O2S — CID 78838558

IUPACN-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(C)ccc2F)cc1
InChIInChI=1S/C19H19FN4O2S/c1-12-3-8-15(20)16(11-12)21-17(25)9-10-24-18(22-23-19(24)27)13-4-6-14(26-2)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,21,25)(H,23,27)
InChIKeyRPOHWPYFMBWRDZ-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.09
Rot. Bonds6

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

N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 78838558) has the molecular formula C19H19FN4O2S and a molecular weight of 386.45 g/mol. Its IUPAC name is N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID78838558
Molecular FormulaC19H19FN4O2S
Molecular Weight386.45 g/mol
Exact Mass386.12
IUPAC NameN-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(C)ccc2F)cc1
InChIInChI=1S/C19H19FN4O2S/c1-12-3-8-15(20)16(11-12)21-17(25)9-10-24-18(22-23-19(24)27)13-4-6-14(26-2)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,21,25)(H,23,27)
InChIKeyRPOHWPYFMBWRDZ-UHFFFAOYSA-N
XLogP4.09
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614554
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019090
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)propanamide
CID 27259219
N-(4-ethoxy-3-fluorophenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55955596
N-(3-acetamido-4-methoxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 25474286
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide
CID 78821919
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide
CID 78838665
N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34837684
N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55844616
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-4-ylpropanamide
CID 27700297

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 78838558) is N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(C)ccc2F)cc1.
What is the InChIKey of N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is RPOHWPYFMBWRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S/c1-12-3-8-15(20)16(11-12)21-17(25)9-10-24-18(22-23-19(24)27)13-4-6-14(26-2)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,21,25)(H,23,27).
What are the key properties of N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 386.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 78838558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).