1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone

C16H18ClN5O2 — CID 34839657

IUPAC1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H18ClN5O2/c1-11-18-15(19-22(11)14-5-3-13(17)4-6-14)16(24)21-9-7-20(8-10-21)12(2)23/h3-6H,7-10H2,1-2H3
InChIKeyNGSSRRMNIDEJBH-UHFFFAOYSA-N
MW347.81 g/mol
LogP1.53
Rot. Bonds2

About 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone

1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 34839657) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID34839657
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C16H18ClN5O2/c1-11-18-15(19-22(11)14-5-3-13(17)4-6-14)16(24)21-9-7-20(8-10-21)12(2)23/h3-6H,7-10H2,1-2H3
InChIKeyNGSSRRMNIDEJBH-UHFFFAOYSA-N
XLogP1.53
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 78827255
1-[4-[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone
CID 47014485
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-1,4-diazepan-1-yl]propan-1-one
CID 87030566
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 24540168
[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 17434566
N-[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperidin-3-yl]acetamide
CID 78892030
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone
CID 9489639
[1-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51246088
(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42880815
[1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 78866401
(4-ethylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42692541
azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 50745653

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone (CID 34839657) is 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is NGSSRRMNIDEJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-11-18-15(19-22(11)14-5-3-13(17)4-6-14)16(24)21-9-7-20(8-10-21)12(2)23/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone?
1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 347.81 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 34839657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).