[3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone

C18H21ClN4OS — CID 11268904

IUPAC[3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1
InChIInChI=1S/C18H21ClN4OS/c19-15-8-6-14(7-9-15)16-20-17(25-12-13-4-5-13)23(21-16)18(24)22-10-2-1-3-11-22/h6-9,13H,1-5,10-12H2
InChIKeyXWIIHZHUZCWNLW-UHFFFAOYSA-N
MW376.91 g/mol
LogP4.55
Rot. Bonds4

About [3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone

[3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone (PubChem CID 11268904) has the molecular formula C18H21ClN4OS and a molecular weight of 376.91 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
PubChem CID11268904
Molecular FormulaC18H21ClN4OS
Molecular Weight376.91 g/mol
Exact Mass376.11
IUPAC Name[3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1
InChIInChI=1S/C18H21ClN4OS/c19-15-8-6-14(7-9-15)16-20-17(25-12-13-4-5-13)23(21-16)18(24)22-10-2-1-3-11-22/h6-9,13H,1-5,10-12H2
InChIKeyXWIIHZHUZCWNLW-UHFFFAOYSA-N
XLogP4.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone (CID 11268904) is [3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1.
What is the InChIKey of [3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
The InChIKey is XWIIHZHUZCWNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4OS/c19-15-8-6-14(7-9-15)16-20-17(25-12-13-4-5-13)23(21-16)18(24)22-10-2-1-3-11-22/h6-9,13H,1-5,10-12H2.
What are the key properties of [3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone?
[3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone has a molecular weight of 376.91 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(cyclopropylmethylsulfanyl)-1,2,4-triazol-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11268904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).