4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one

C17H21ClN4O — CID 70741941

IUPAC4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C17H21ClN4O/c18-15-6-4-13(5-7-15)2-1-3-16(23)22-10-8-14(9-11-22)17-19-12-20-21-17/h4-7,12,14H,1-3,8-11H2,(H,19,20,21)
InChIKeyDJQWPXJJLAXQFU-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.19
Rot. Bonds5

About 4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one

4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 70741941) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID70741941
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one
SMILESO=C(CCCc1ccc(Cl)cc1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C17H21ClN4O/c18-15-6-4-13(5-7-15)2-1-3-16(23)22-10-8-14(9-11-22)17-19-12-20-21-17/h4-7,12,14H,1-3,8-11H2,(H,19,20,21)
InChIKeyDJQWPXJJLAXQFU-UHFFFAOYSA-N
XLogP3.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one (CID 70741941) is 4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one is O=C(CCCc1ccc(Cl)cc1)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is DJQWPXJJLAXQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c18-15-6-4-13(5-7-15)2-1-3-16(23)22-10-8-14(9-11-22)17-19-12-20-21-17/h4-7,12,14H,1-3,8-11H2,(H,19,20,21).
What are the key properties of 4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one?
4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 332.83 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 70741941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).