1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone

C16H20N6OS — CID 51086980

IUPAC1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone
SMILESC=CCSCC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C16H20N6OS/c1-2-12-24-13-15(23)20-8-10-21(11-9-20)16-17-18-19-22(16)14-6-4-3-5-7-14/h2-7H,1,8-13H2
InChIKeyGAQMSEIXCWZHFB-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.23
Rot. Bonds6

About 1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone

1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone (PubChem CID 51086980) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone
PubChem CID51086980
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC Name1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone
SMILESC=CCSCC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C16H20N6OS/c1-2-12-24-13-15(23)20-8-10-21(11-9-20)16-17-18-19-22(16)14-6-4-3-5-7-14/h2-7H,1,8-13H2
InChIKeyGAQMSEIXCWZHFB-UHFFFAOYSA-N
XLogP1.23
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfonylpiperazin-1-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanone
CID 55601179
10-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]acridin-9-one
CID 43073615
morpholin-4-yl-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 17493615
3-phenyl-1-[4-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55636487
3-(2-methylpropoxy)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-1-one
CID 55689866
1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-quinolin-8-ylethanone
CID 55679934
1-[4-[1-(3-ethylphenyl)tetrazol-5-yl]piperazin-1-yl]-3-phenylpropan-1-one
CID 134788702
(2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 2243329
[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-(9H-xanthen-9-yl)methanone
CID 46600637
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 4812098
[4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55601318
1-methylsulfonyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 27306331

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone?
The IUPAC name of 1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone (CID 51086980) is 1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone.
What is the SMILES notation for 1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone?
The canonical SMILES for 1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone is C=CCSCC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone?
The InChIKey is GAQMSEIXCWZHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-2-12-24-13-15(23)20-8-10-21(11-9-20)16-17-18-19-22(16)14-6-4-3-5-7-14/h2-7H,1,8-13H2.
What are the key properties of 1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone?
1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone has a molecular weight of 344.44 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-2-prop-2-enylsulfanylethanone is sourced from PubChem (CID 51086980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).