[1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone

C18H16ClN5OS — CID 53037097

IUPAC[1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CCSCC1
InChIInChI=1S/C18H16ClN5OS/c19-14-3-5-15(6-4-14)24-17(13-2-1-7-20-12-13)16(21-22-24)18(25)23-8-10-26-11-9-23/h1-7,12H,8-11H2
InChIKeyIAKAATGSBJYGOG-UHFFFAOYSA-N
MW385.88 g/mol
LogP3.17
Rot. Bonds3

About [1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone

[1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone (PubChem CID 53037097) has the molecular formula C18H16ClN5OS and a molecular weight of 385.88 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone
PubChem CID53037097
Molecular FormulaC18H16ClN5OS
Molecular Weight385.88 g/mol
Exact Mass385.08
IUPAC Name[1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CCSCC1
InChIInChI=1S/C18H16ClN5OS/c19-14-3-5-15(6-4-14)24-17(13-2-1-7-20-12-13)16(21-22-24)18(25)23-8-10-26-11-9-23/h1-7,12H,8-11H2
InChIKeyIAKAATGSBJYGOG-UHFFFAOYSA-N
XLogP3.17
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-N-propan-2-yl-5-pyridin-3-yltriazole-4-carboxamide
CID 53037091
1-(4-propan-2-ylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 53489601
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125141
1-(4-chlorophenyl)-N-(3-ethoxypropyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125132
N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53332540
1-(4-chlorophenyl)-N-[(3-methylphenyl)methyl]-5-pyridin-3-yltriazole-4-carboxamide
CID 53332549
1-(4-chlorophenyl)-N-[(2R)-4-phenylbutan-2-yl]-5-pyridin-3-yltriazole-4-carboxamide
CID 51894055
1-(3-chloro-2-methylphenyl)-5-pyridin-3-yltriazole-4-carboxylic acid
CID 94940605
(5-pyridin-3-yl-1,2-oxazol-3-yl)-thiomorpholin-4-ylmethanone
CID 87019769
[5-amino-1-(4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 6498260
N-(2,4-difluorophenyl)-1-(4-fluorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53125169
N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide
CID 17038416

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone (CID 53037097) is [1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone is O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CCSCC1.
What is the InChIKey of [1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is IAKAATGSBJYGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5OS/c19-14-3-5-15(6-4-14)24-17(13-2-1-7-20-12-13)16(21-22-24)18(25)23-8-10-26-11-9-23/h1-7,12H,8-11H2.
What are the key properties of [1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone?
[1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 385.88 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 53037097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).