2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide

C22H30ClN5OS — CID 41156217

IUPAC2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)C1=CCCCC1
InChIInChI=1S/C22H30ClN5OS/c1-5-27(18-9-7-6-8-10-18)20(29)15-30-22-25-24-21(16(2)26(3)4)28(22)19-13-11-17(23)12-14-19/h9,11-14,16H,5-8,10,15H2,1-4H3/t16-/m0/s1
InChIKeyATKLVZUWOWCCMM-INIZCTEOSA-N
MW448.04 g/mol
LogP4.94
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide

2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide (PubChem CID 41156217) has the molecular formula C22H30ClN5OS and a molecular weight of 448.04 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
PubChem CID41156217
Molecular FormulaC22H30ClN5OS
Molecular Weight448.04 g/mol
Exact Mass447.19
IUPAC Name2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide
SMILESCCN(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)C1=CCCCC1
InChIInChI=1S/C22H30ClN5OS/c1-5-27(18-9-7-6-8-10-18)20(29)15-30-22-25-24-21(16(2)26(3)4)28(22)19-13-11-17(23)12-14-19/h9,11-14,16H,5-8,10,15H2,1-4H3/t16-/m0/s1
InChIKeyATKLVZUWOWCCMM-INIZCTEOSA-N
XLogP4.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.04
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 40935688
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,N-bis(2-cyanoethyl)acetamide
CID 55309843
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
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24628239
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]-1-(3-methylpiperidin-1-yl)ethanone
CID 42978828
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 30471534
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2493818
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide (CID 41156217) is 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide is CCN(C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)C1=CCCCC1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide?
The InChIKey is ATKLVZUWOWCCMM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30ClN5OS/c1-5-27(18-9-7-6-8-10-18)20(29)15-30-22-25-24-21(16(2)26(3)4)28(22)19-13-11-17(23)12-14-19/h9,11-14,16H,5-8,10,15H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide?
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide has a molecular weight of 448.04 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexen-1-yl)-N-ethylacetamide is sourced from PubChem (CID 41156217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).