3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one

C17H16N4O2 — CID 46890468

IUPAC3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one
SMILESCOc1ccc(-c2nnnn2CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-15-9-7-14(8-10-15)17-18-19-20-21(17)12-11-16(22)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyKISDNKQDCDJLAY-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.62
Rot. Bonds6

About 3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one

3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one (PubChem CID 46890468) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one
PubChem CID46890468
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one
SMILESCOc1ccc(-c2nnnn2CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-15-9-7-14(8-10-15)17-18-19-20-21(17)12-11-16(22)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyKISDNKQDCDJLAY-UHFFFAOYSA-N
XLogP2.62
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-(2-methoxyphenyl)-1H-tetrazol-1-yl)-1-phenylpropan-1-one
CID 46890467
1-benzoyl-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-amine
CID 753280
1-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-ylamine
CID 753284
5-(4-methoxyphenyl)-1-(2-phenylethyl)-1H-tetrazole
CID 892565
3-(5-(benzo[d][1,3]dioxol-5-yl)-1H-tetrazol-1-yl)-1-phenylpropan-1-one
CID 46890469
1-Isopropyl-5-(4-methoxy-phenyl)-1H-tetrazole
CID 805273
3-[1-[3-(4-Octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoic acid
CID 153933357
4-[1-[3-(4-Octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoic acid
CID 153933359
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
CID 649038
3-(4-methoxyphenyl)-1-(4-methylbenzoyl)-1H-1,2,4-triazol-5-ylamine
CID 753282
4-Benzyl-1-[3-[5-(4-methoxyphenyl)tetrazol-1-yl]propyl]piperidine
CID 137654647
2-{[4-ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-phenylethanone
CID 1206698

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one (CID 46890468) is 3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one is COc1ccc(-c2nnnn2CCC(=O)c2ccccc2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one?
The InChIKey is KISDNKQDCDJLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-23-15-9-7-14(8-10-15)17-18-19-20-21(17)12-11-16(22)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one?
3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one has a molecular weight of 308.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)tetrazol-1-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 46890468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).