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

C19H18Cl2N6O — CID 50929336

IUPAC[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1n[nH]nc1Nc1cccc(Cl)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18Cl2N6O/c20-13-3-1-5-15(11-13)22-18-17(23-25-24-18)19(28)27-9-7-26(8-10-27)16-6-2-4-14(21)12-16/h1-6,11-12H,7-10H2,(H2,22,23,24,25)
InChIKeyVYVGMJMNRXVOSU-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.82
Rot. Bonds4

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

[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 50929336) has the molecular formula C19H18Cl2N6O and a molecular weight of 417.30 g/mol. Its IUPAC name is [5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
PubChem CID50929336
Molecular FormulaC19H18Cl2N6O
Molecular Weight417.30 g/mol
Exact Mass416.09
IUPAC Name[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1n[nH]nc1Nc1cccc(Cl)c1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H18Cl2N6O/c20-13-3-1-5-15(11-13)22-18-17(23-25-24-18)19(28)27-9-7-26(8-10-27)16-6-2-4-14(21)12-16/h1-6,11-12H,7-10H2,(H2,22,23,24,25)
InChIKeyVYVGMJMNRXVOSU-UHFFFAOYSA-N
XLogP3.82
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 110691694
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[5-(3,4-dimethylanilino)-2H-triazol-4-yl]methanone
CID 50929299
(4-anilino-2-pyridinyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109216106
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
[4-(3-chlorophenyl)piperazin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 110691904
5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide
CID 50929119
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-ethylquinoxalin-2-one
CID 50808145
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
N-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 113078232
N-(3-chlorophenyl)-4-(3-hydroxyphenyl)piperazine-1-carboxamide
CID 78819248

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone (CID 50929336) is [5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is O=C(c1n[nH]nc1Nc1cccc(Cl)c1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is VYVGMJMNRXVOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N6O/c20-13-3-1-5-15(11-13)22-18-17(23-25-24-18)19(28)27-9-7-26(8-10-27)16-6-2-4-14(21)12-16/h1-6,11-12H,7-10H2,(H2,22,23,24,25).
What are the key properties of [5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone?
[5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 417.30 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloroanilino)-2H-triazol-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 50929336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).