2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide

C25H34N6OS — CID 34504974

IUPAC2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)NCCCN(C)c3ccccc3)n2C)cc1
InChIInChI=1S/C25H34N6OS/c1-5-31(6-2)22-15-13-20(14-16-22)24-27-28-25(30(24)4)33-19-23(32)26-17-10-18-29(3)21-11-8-7-9-12-21/h7-9,11-16H,5-6,10,17-19H2,1-4H3,(H,26,32)
InChIKeyAVNIOJNTVLLPHZ-UHFFFAOYSA-N
MW466.66 g/mol
LogP4.06
Rot. Bonds12

About 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide

2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (PubChem CID 34504974) has the molecular formula C25H34N6OS and a molecular weight of 466.66 g/mol. Its IUPAC name is 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.

Molecular Properties

Compound Name2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
PubChem CID34504974
Molecular FormulaC25H34N6OS
Molecular Weight466.66 g/mol
Exact Mass466.25
IUPAC Name2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
SMILESCCN(CC)c1ccc(-c2nnc(SCC(=O)NCCCN(C)c3ccccc3)n2C)cc1
InChIInChI=1S/C25H34N6OS/c1-5-31(6-2)22-15-13-20(14-16-22)24-27-28-25(30(24)4)33-19-23(32)26-17-10-18-29(3)21-11-8-7-9-12-21/h7-9,11-16H,5-6,10,17-19H2,1-4H3,(H,26,32)
InChIKeyAVNIOJNTVLLPHZ-UHFFFAOYSA-N
XLogP4.06
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(N-methylanilino)propyl]-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 34273704
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 30309426
2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-ethylphenyl)acetamide
CID 34504916
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 41422477
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-diethylphenyl)acetamide
CID 19641780
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 19641791
2-[[2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 34504902
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 19641735
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17267363
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 41269841
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 30309363
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 55862302

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
The IUPAC name of 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide (CID 34504974) is 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide.
What is the SMILES notation for 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
The canonical SMILES for 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide is CCN(CC)c1ccc(-c2nnc(SCC(=O)NCCCN(C)c3ccccc3)n2C)cc1.
What is the InChIKey of 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
The InChIKey is AVNIOJNTVLLPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6OS/c1-5-31(6-2)22-15-13-20(14-16-22)24-27-28-25(30(24)4)33-19-23(32)26-17-10-18-29(3)21-11-8-7-9-12-21/h7-9,11-16H,5-6,10,17-19H2,1-4H3,(H,26,32).
What are the key properties of 2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide?
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide has a molecular weight of 466.66 g/mol, XLogP of 4.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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-[3-(N-methylanilino)propyl]acetamide is sourced from PubChem (CID 34504974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).