1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one

C15H19N5O — CID 3642835

IUPAC1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one
SMILESCCCC(=O)C(=CN(C)C)c1nnnn1-c1ccccc1
InChIInChI=1S/C15H19N5O/c1-4-8-14(21)13(11-19(2)3)15-16-17-18-20(15)12-9-6-5-7-10-12/h5-7,9-11H,4,8H2,1-3H3
InChIKeyPFLICEILUIQFHQ-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.93
Rot. Bonds6

About 1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one

1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one (PubChem CID 3642835) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one.

Molecular Properties

Compound Name1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one
PubChem CID3642835
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one
SMILESCCCC(=O)C(=CN(C)C)c1nnnn1-c1ccccc1
InChIInChI=1S/C15H19N5O/c1-4-8-14(21)13(11-19(2)3)15-16-17-18-20(15)12-9-6-5-7-10-12/h5-7,9-11H,4,8H2,1-3H3
InChIKeyPFLICEILUIQFHQ-UHFFFAOYSA-N
XLogP1.93
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-(1-phenyltetrazol-5-yl)but-3-en-2-one
CID 2780790
(Z,4R)-4-bromo-1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)pent-1-en-3-one
CID 98093019
(E)-1-(2-chlorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 22301982
(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 93017072
(E)-1-(2,4-difluorophenyl)-3-(dimethylamino)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 20835075
(Z)-4-(dimethylamino)-1,1,1-trifluoro-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
CID 2780793
(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-fluorophenyl)tetrazol-5-yl]but-3-en-2-one
CID 2780803
(Z)-3-(1-phenyltetrazol-5-yl)-4-piperidin-1-ylbut-3-en-2-one
CID 15076117
(Z)-1,1,1-trichloro-4-(dimethylamino)-3-[1-(4-methoxyphenyl)tetrazol-5-yl]but-3-en-2-one
CID 6391508
N-methyl-3,3-diphenyl-N-(1-phenyltetrazol-5-yl)propanamide
CID 167971120
(Z)-3-(dimethylamino)-2-[1-(4-methylphenyl)tetrazol-5-yl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6075100
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]prop-2-en-1-one
CID 2802087

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one?
The IUPAC name of 1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one (CID 3642835) is 1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one.
What is the SMILES notation for 1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one?
The canonical SMILES for 1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one is CCCC(=O)C(=CN(C)C)c1nnnn1-c1ccccc1.
What is the InChIKey of 1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one?
The InChIKey is PFLICEILUIQFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O/c1-4-8-14(21)13(11-19(2)3)15-16-17-18-20(15)12-9-6-5-7-10-12/h5-7,9-11H,4,8H2,1-3H3.
What are the key properties of 1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one?
1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one has a molecular weight of 285.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2-(1-phenyltetrazol-5-yl)hex-1-en-3-one is sourced from PubChem (CID 3642835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).