3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide

C24H28N4O2S — CID 24549283

IUPAC3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(C)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C24H28N4O2S/c1-16(19-8-7-17-5-3-4-6-20(17)15-19)25-22(29)13-14-28-23(26-27-24(28)31)18-9-11-21(30-2)12-10-18/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,29)(H,27,31)
InChIKeyPKZJBUCWCRTLNN-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.76
Rot. Bonds7

About 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide

3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide (PubChem CID 24549283) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
PubChem CID24549283
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(C)c2ccc3c(c2)CCCC3)cc1
InChIInChI=1S/C24H28N4O2S/c1-16(19-8-7-17-5-3-4-6-20(17)15-19)25-22(29)13-14-28-23(26-27-24(28)31)18-9-11-21(30-2)12-10-18/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,29)(H,27,31)
InChIKeyPKZJBUCWCRTLNN-UHFFFAOYSA-N
XLogP4.76
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.76
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

3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 40895619
4-(4-methoxyphenoxy)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190652
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019090
propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate
CID 55455321
3-(4-methoxyphenyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 31442688
N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190913
N-butan-2-yl-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46521690
N-[cyclopropyl-(4-methylphenyl)methyl]-3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55478188
N-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614554
N-[3-(4-methoxyphenyl)propyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55977060
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 56544663

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide?
The IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide (CID 24549283) is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC(C)c2ccc3c(c2)CCCC3)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide?
The InChIKey is PKZJBUCWCRTLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-16(19-8-7-17-5-3-4-6-20(17)15-19)25-22(29)13-14-28-23(26-27-24(28)31)18-9-11-21(30-2)12-10-18/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,29)(H,27,31).
What are the key properties of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide?
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide has a molecular weight of 436.58 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide is sourced from PubChem (CID 24549283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).