2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide

C20H24ClN7OS — CID 55309843

IUPAC2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
SMILESCC(c1nnc(SCC(=O)N(CCC#N)CCC#N)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C20H24ClN7OS/c1-15(26(2)3)19-24-25-20(28(19)17-8-6-16(21)7-9-17)30-14-18(29)27(12-4-10-22)13-5-11-23/h6-9,15H,4-5,12-14H2,1-3H3
InChIKeyQCBZBEZTNYXSGZ-UHFFFAOYSA-N
MW445.98 g/mol
LogP3.29
Rot. Bonds10

About 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide

2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide (PubChem CID 55309843) has the molecular formula C20H24ClN7OS and a molecular weight of 445.98 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
PubChem CID55309843
Molecular FormulaC20H24ClN7OS
Molecular Weight445.98 g/mol
Exact Mass445.15
IUPAC Name2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide
SMILESCC(c1nnc(SCC(=O)N(CCC#N)CCC#N)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C20H24ClN7OS/c1-15(26(2)3)19-24-25-20(28(19)17-8-6-16(21)7-9-17)30-14-18(29)27(12-4-10-22)13-5-11-23/h6-9,15H,4-5,12-14H2,1-3H3
InChIKeyQCBZBEZTNYXSGZ-UHFFFAOYSA-N
XLogP3.29
TPSA101.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40521037
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2494503
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 55400452
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
CID 55538539
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2493818
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 40935688
3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 40953231
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2113624
methyl 2-[[2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-methylamino]benzoate
CID 55469777
3-[[5-[(1S)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249781
3-[[5-[(1R)-1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 7249783
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 51637974

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide (CID 55309843) is 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide is CC(c1nnc(SCC(=O)N(CCC#N)CCC#N)n1-c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide?
The InChIKey is QCBZBEZTNYXSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7OS/c1-15(26(2)3)19-24-25-20(28(19)17-8-6-16(21)7-9-17)30-14-18(29)27(12-4-10-22)13-5-11-23/h6-9,15H,4-5,12-14H2,1-3H3.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide?
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide has a molecular weight of 445.98 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(2-cyanoethyl)acetamide is sourced from PubChem (CID 55309843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).