1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone

C12H13ClN4O — CID 159181015

IUPAC1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone
SMILESCCCn1nnnc1CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4O/c1-2-6-17-12(14-15-16-17)8-11(18)9-4-3-5-10(13)7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyKEKPALRUEUOQGK-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.16
Rot. Bonds5

About 1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone

1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone (PubChem CID 159181015) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone
PubChem CID159181015
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone
SMILESCCCn1nnnc1CC(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4O/c1-2-6-17-12(14-15-16-17)8-11(18)9-4-3-5-10(13)7-9/h3-5,7H,2,6,8H2,1H3
InChIKeyKEKPALRUEUOQGK-UHFFFAOYSA-N
XLogP2.16
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79744909
1-(3-chlorophenyl)-2-(1-ethylbenzimidazol-2-yl)ethanone
CID 79755506
1-(3-chlorophenyl)-2-(4-ethylphenyl)ethanone
CID 63411862
(1-propyltetrazol-5-yl)methyl 3-(dimethylamino)benzoate
CID 55397232
1-butyl-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]tetrazole
CID 7716257
1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626
2-(3-chlorophenyl)-1-(2-propylpyrazol-3-yl)ethanone
CID 63975698
N-[(3-chlorophenyl)methyl]-2-(5-ethyltetrazol-1-yl)acetamide
CID 47068654
2-(2-chloro-3-fluorophenyl)-1-(3-chlorophenyl)ethanone
CID 112653250
3,5-dichloro-N-[(1-propyltetrazol-5-yl)methyl]aniline
CID 78822521
[2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate
CID 141034666
3-[5-[(3-chlorophenyl)methyl]tetrazol-1-yl]propan-1-ol
CID 84759511

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone?
The IUPAC name of 1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone (CID 159181015) is 1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone?
The canonical SMILES for 1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone is CCCn1nnnc1CC(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone?
The InChIKey is KEKPALRUEUOQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-2-6-17-12(14-15-16-17)8-11(18)9-4-3-5-10(13)7-9/h3-5,7H,2,6,8H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone?
1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone has a molecular weight of 264.72 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(1-propyltetrazol-5-yl)ethanone is sourced from PubChem (CID 159181015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).