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

C18H22N6O2S — CID 55635556

IUPACN-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(C)nn2C)cc1
InChIInChI=1S/C18H22N6O2S/c1-4-26-14-7-5-13(6-8-14)17-20-21-18(27)24(17)10-9-16(25)19-15-11-12(2)22-23(15)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,25)(H,21,27)
InChIKeyRCGBCHPDKUPTPN-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.08
Rot. Bonds7

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

N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 55635556) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID55635556
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC NameN-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(C)nn2C)cc1
InChIInChI=1S/C18H22N6O2S/c1-4-26-14-7-5-13(6-8-14)17-20-21-18(27)24(17)10-9-16(25)19-15-11-12(2)22-23(15)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,25)(H,21,27)
InChIKeyRCGBCHPDKUPTPN-UHFFFAOYSA-N
XLogP3.08
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
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N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 30295529
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 30754841
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 42151809
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CID 55454898
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3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]propanamide
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N-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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N-[cyclopropyl-(4-methylphenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 55635556) is N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cc(C)nn2C)cc1.
What is the InChIKey of N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is RCGBCHPDKUPTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-4-26-14-7-5-13(6-8-14)17-20-21-18(27)24(17)10-9-16(25)19-15-11-12(2)22-23(15)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,25)(H,21,27).
What are the key properties of N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 386.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 55635556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).