2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide

C25H33N5OS — CID 75853925

IUPAC2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
SMILESCCN(CC)c1ccc(-c2nnc(SC(C)C(=O)NCC(C)c3ccccc3)n2C)cc1
InChIInChI=1S/C25H33N5OS/c1-6-30(7-2)22-15-13-21(14-16-22)23-27-28-25(29(23)5)32-19(4)24(31)26-17-18(3)20-11-9-8-10-12-20/h8-16,18-19H,6-7,17H2,1-5H3,(H,26,31)
InChIKeySIBUJSMPERFBPX-UHFFFAOYSA-N
MW451.64 g/mol
LogP4.73
Rot. Bonds10

About 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide

2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide (PubChem CID 75853925) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide.

Molecular Properties

Compound Name2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
PubChem CID75853925
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC Name2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
SMILESCCN(CC)c1ccc(-c2nnc(SC(C)C(=O)NCC(C)c3ccccc3)n2C)cc1
InChIInChI=1S/C25H33N5OS/c1-6-30(7-2)22-15-13-21(14-16-22)23-27-28-25(29(23)5)32-19(4)24(31)26-17-18(3)20-11-9-8-10-12-20/h8-16,18-19H,6-7,17H2,1-5H3,(H,26,31)
InChIKeySIBUJSMPERFBPX-UHFFFAOYSA-N
XLogP4.73
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46619156
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 78763193
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112779809
N,N-diethyl-4-(4-methyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)aniline
CID 4798109
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 30309426
2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide
CID 112787024
(2S)-N-benzyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7169852
(2S)-2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 94811345
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 78764288
(2R)-2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 8935007
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7895374
(2S)-N-ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41074819

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide?
The IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide (CID 75853925) is 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide.
What is the SMILES notation for 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide?
The canonical SMILES for 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide is CCN(CC)c1ccc(-c2nnc(SC(C)C(=O)NCC(C)c3ccccc3)n2C)cc1.
What is the InChIKey of 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide?
The InChIKey is SIBUJSMPERFBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-6-30(7-2)22-15-13-21(14-16-22)23-27-28-25(29(23)5)32-19(4)24(31)26-17-18(3)20-11-9-8-10-12-20/h8-16,18-19H,6-7,17H2,1-5H3,(H,26,31).
What are the key properties of 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide?
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide has a molecular weight of 451.64 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylpropyl)propanamide is sourced from PubChem (CID 75853925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).