[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone

C14H16ClN5O — CID 110691694

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
SMILESCc1n[nH]nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H16ClN5O/c1-10-13(17-18-16-10)14(21)20-7-5-19(6-8-20)12-4-2-3-11(15)9-12/h2-4,9H,5-8H2,1H3,(H,16,17,18)
InChIKeyAOVGIJXRRDXDCM-UHFFFAOYSA-N
MW305.77 g/mol
LogP1.73
Rot. Bonds2

About [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone (PubChem CID 110691694) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
PubChem CID110691694
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
SMILESCc1n[nH]nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H16ClN5O/c1-10-13(17-18-16-10)14(21)20-7-5-19(6-8-20)12-4-2-3-11(15)9-12/h2-4,9H,5-8H2,1H3,(H,16,17,18)
InChIKeyAOVGIJXRRDXDCM-UHFFFAOYSA-N
XLogP1.73
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 110691904
[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 50929336
[4-(3-chlorophenyl)piperazin-1-yl]-(2-methylpyrimidin-5-yl)methanone
CID 96588883
[4-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3759803
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
[4-(3-chlorophenyl)piperazin-1-yl]-(6-methylpyrimidin-4-yl)methanone
CID 110854458
[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109321239
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
[6-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363660

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone (CID 110691694) is [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone is Cc1n[nH]nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone?
The InChIKey is AOVGIJXRRDXDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O/c1-10-13(17-18-16-10)14(21)20-7-5-19(6-8-20)12-4-2-3-11(15)9-12/h2-4,9H,5-8H2,1H3,(H,16,17,18).
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone has a molecular weight of 305.77 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone is sourced from PubChem (CID 110691694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).