[1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone

C17H22ClN5OS — CID 42468640

IUPAC[1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESCN(CCn1cc(C(=O)N2CCSCC2)nn1)Cc1ccccc1Cl
InChIInChI=1S/C17H22ClN5OS/c1-21(12-14-4-2-3-5-15(14)18)6-7-23-13-16(19-20-23)17(24)22-8-10-25-11-9-22/h2-5,13H,6-12H2,1H3
InChIKeyPKQPIZTUBPELOH-UHFFFAOYSA-N
MW379.92 g/mol
LogP2.25
Rot. Bonds6

About [1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone

[1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 42468640) has the molecular formula C17H22ClN5OS and a molecular weight of 379.92 g/mol. Its IUPAC name is [1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID42468640
Molecular FormulaC17H22ClN5OS
Molecular Weight379.92 g/mol
Exact Mass379.12
IUPAC Name[1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESCN(CCn1cc(C(=O)N2CCSCC2)nn1)Cc1ccccc1Cl
InChIInChI=1S/C17H22ClN5OS/c1-21(12-14-4-2-3-5-15(14)18)6-7-23-13-16(19-20-23)17(24)22-8-10-25-11-9-22/h2-5,13H,6-12H2,1H3
InChIKeyPKQPIZTUBPELOH-UHFFFAOYSA-N
XLogP2.25
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.92
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazole-4-carbohydrazide
CID 63578074
[1-[2-[(3-ethoxy-2-hydroxyphenyl)methyl-methylamino]ethyl]triazol-4-yl]-piperidin-1-ylmethanone
CID 42274447
2-(2-chlorophenoxy)-N-[2-[4-(thiomorpholine-4-carbonyl)triazol-1-yl]ethyl]acetamide
CID 42164515
[1-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 26359596
3-chloro-N,2-dimethyl-N-[2-[4-(piperidine-1-carbonyl)triazol-1-yl]ethyl]benzenesulfonamide
CID 25291034
1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290988
N-methyl-N-[2-[4-(piperidine-1-carbonyl)triazol-1-yl]ethyl]benzenesulfonamide
CID 42362609
[1-[2-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 45253103
(E)-N-methyl-2-phenyl-N-[2-[4-(piperidine-1-carbonyl)triazol-1-yl]ethyl]ethenesulfonamide
CID 42325551
[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 45171558
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]methanone
CID 26410534
[1-[(2-chlorophenyl)methyl]triazol-4-yl]-[(4S)-4-phenylazepan-1-yl]methanone
CID 25279493

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone (CID 42468640) is [1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone is CN(CCn1cc(C(=O)N2CCSCC2)nn1)Cc1ccccc1Cl.
What is the InChIKey of [1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is PKQPIZTUBPELOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5OS/c1-21(12-14-4-2-3-5-15(14)18)6-7-23-13-16(19-20-23)17(24)22-8-10-25-11-9-22/h2-5,13H,6-12H2,1H3.
What are the key properties of [1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone?
[1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 379.92 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 42468640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).