N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C20H24N6O2S — CID 30295529

IUPACN-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(N(C)C)nc2)cc1
InChIInChI=1S/C20H24N6O2S/c1-4-28-16-8-5-14(6-9-16)19-23-24-20(29)26(19)12-11-18(27)22-15-7-10-17(21-13-15)25(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,22,27)(H,24,29)
InChIKeyICBCPYJSSYNQAX-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.50
Rot. Bonds8

About N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 30295529) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID30295529
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC NameN-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(N(C)C)nc2)cc1
InChIInChI=1S/C20H24N6O2S/c1-4-28-16-8-5-14(6-9-16)19-23-24-20(29)26(19)12-11-18(27)22-15-7-10-17(21-13-15)25(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,22,27)(H,24,29)
InChIKeyICBCPYJSSYNQAX-UHFFFAOYSA-N
XLogP3.50
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.50
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

N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
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
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethylpropanamide
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N-[4-[2-(diethylamino)ethoxy]phenyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55547900
N-(2,5-dimethylpyrazol-3-yl)-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55635556
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CID 46521690
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CID 30754841
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
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N-(4-ethoxy-3-fluorophenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55955596
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 30295529) is N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(N(C)C)nc2)cc1.
What is the InChIKey of N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is ICBCPYJSSYNQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-4-28-16-8-5-14(6-9-16)19-23-24-20(29)26(19)12-11-18(27)22-15-7-10-17(21-13-15)25(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,22,27)(H,24,29).
What are the key properties of N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 412.52 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-3-pyridinyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 30295529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).