6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C15H16ClN5O2S — CID 75440232

IUPAC6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=C(c1n[nH]c(=S)[nH]c1=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H16ClN5O2S/c16-11-3-1-10(2-4-11)9-20-5-7-21(8-6-20)14(23)12-13(22)17-15(24)19-18-12/h1-4H,5-9H2,(H2,17,19,22,24)
InChIKeyHBRMSFPJHWIHMU-UHFFFAOYSA-N
MW365.85 g/mol
LogP1.44
Rot. Bonds3

About 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one

6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 75440232) has the molecular formula C15H16ClN5O2S and a molecular weight of 365.85 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID75440232
Molecular FormulaC15H16ClN5O2S
Molecular Weight365.85 g/mol
Exact Mass365.07
IUPAC Name6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESO=C(c1n[nH]c(=S)[nH]c1=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H16ClN5O2S/c16-11-3-1-10(2-4-11)9-20-5-7-21(8-6-20)14(23)12-13(22)17-15(24)19-18-12/h1-4H,5-9H2,(H2,17,19,22,24)
InChIKeyHBRMSFPJHWIHMU-UHFFFAOYSA-N
XLogP1.44
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.85
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5-chlorofuran-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 29421852
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(6-chloro-3-pyridinyl)methanone
CID 26756608
(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297149
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325548
(5-bromothiophen-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 26756626
1-[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17396714
(4-chloro-5-nitro-1H-pyrazol-3-yl)-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 135747983
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 70753335
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 27799031
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-methyl-4-pyridinyl)methanone
CID 91648718

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 75440232) is 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is O=C(c1n[nH]c(=S)[nH]c1=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is HBRMSFPJHWIHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O2S/c16-11-3-1-10(2-4-11)9-20-5-7-21(8-6-20)14(23)12-13(22)17-15(24)19-18-12/h1-4H,5-9H2,(H2,17,19,22,24).
What are the key properties of 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 365.85 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 75440232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).