1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one

C14H14Cl2N4O2 — CID 171984894

IUPAC1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one
SMILESC#CC(C)Oc1cc(-n2nnn(CCC)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4O2/c1-4-6-19-14(21)20(18-17-19)12-8-13(22-9(3)5-2)11(16)7-10(12)15/h2,7-9H,4,6H2,1,3H3
InChIKeyCQFUMRZHDKMYRW-UHFFFAOYSA-N
MW341.20 g/mol
LogP2.55
Rot. Bonds5

About 1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one

1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one (PubChem CID 171984894) has the molecular formula C14H14Cl2N4O2 and a molecular weight of 341.20 g/mol. Its IUPAC name is 1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one.

Molecular Properties

Compound Name1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one
PubChem CID171984894
Molecular FormulaC14H14Cl2N4O2
Molecular Weight341.20 g/mol
Exact Mass340.05
IUPAC Name1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one
SMILESC#CC(C)Oc1cc(-n2nnn(CCC)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4O2/c1-4-6-19-14(21)20(18-17-19)12-8-13(22-9(3)5-2)11(16)7-10(12)15/h2,7-9H,4,6H2,1,3H3
InChIKeyCQFUMRZHDKMYRW-UHFFFAOYSA-N
XLogP2.55
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dichloro-5-methoxyphenyl)-4-propyltetrazol-5-one
CID 3437914
1-(2,4-dichloro-5-methoxyphenyl)-4-(2-fluoroethyl)tetrazol-5-one
CID 14774813
1-(2-chloro-5-methoxy-4-phenylphenyl)-4-propyltetrazol-5-one
CID 14774825
1-(4-bromo-5-but-3-yn-2-yloxy-2-fluorophenyl)-4-(3-fluoropropyl)tetrazol-5-one
CID 134121646
1-[2,4-dichloro-5-(methoxymethoxy)phenyl]-4-ethyltetrazol-5-one
CID 19882823
1-(2,4-dichloro-5-methoxyphenyl)-4-prop-2-enyltetrazol-5-one
CID 14774807
4-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-chloro-6-ethylpyrimidine
CID 142043392
2-(2,4-dichloro-5-propan-2-yloxyphenyl)-6-methyl-1,2,4-triazine-3,5-dione
CID 14276943
(6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 110193056
1-(4-bromo-2-chlorophenyl)-4-methyltetrazol-5-one
CID 166166409
1-(4-amino-2-chlorophenyl)-4-methyltetrazol-5-one
CID 166167269
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126235832

Frequently Asked Questions

What is the IUPAC name of 1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one?
The IUPAC name of 1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one (CID 171984894) is 1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one.
What is the SMILES notation for 1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one?
The canonical SMILES for 1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one is C#CC(C)Oc1cc(-n2nnn(CCC)c2=O)c(Cl)cc1Cl.
What is the InChIKey of 1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one?
The InChIKey is CQFUMRZHDKMYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4O2/c1-4-6-19-14(21)20(18-17-19)12-8-13(22-9(3)5-2)11(16)7-10(12)15/h2,7-9H,4,6H2,1,3H3.
What are the key properties of 1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one?
1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one has a molecular weight of 341.20 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one is sourced from PubChem (CID 171984894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).