3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile

C13H15N5O2 — CID 3184588

IUPAC3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile
SMILESCCOc1ccc(-c2nnn(CCC#N)n2)cc1OC
InChIInChI=1S/C13H15N5O2/c1-3-20-11-6-5-10(9-12(11)19-2)13-15-17-18(16-13)8-4-7-14/h5-6,9H,3-4,8H2,1-2H3
InChIKeyGUGMZDHODZSQSN-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.66
Rot. Bonds6

About 3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile

3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile (PubChem CID 3184588) has the molecular formula C13H15N5O2 and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile
PubChem CID3184588
Molecular FormulaC13H15N5O2
Molecular Weight273.30 g/mol
Exact Mass273.12
IUPAC Name3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile
SMILESCCOc1ccc(-c2nnn(CCC#N)n2)cc1OC
InChIInChI=1S/C13H15N5O2/c1-3-20-11-6-5-10(9-12(11)19-2)13-15-17-18(16-13)8-4-7-14/h5-6,9H,3-4,8H2,1-2H3
InChIKeyGUGMZDHODZSQSN-UHFFFAOYSA-N
XLogP1.66
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2H-Tetrazole-2-propanenitrile, 5-(4-(phenylmethoxy)phenyl)-
CID 3076090
ethyl [5-(3,4,5-trimethoxyphenyl)-2H-tetrazol-2-yl]acetate
CID 1504697
5-(3,4-dimethoxyphenyl)-1H-1,2,3,4-tetrazole
CID 601291
[5-(3,4-dimethoxyphenyl)-2H-tetrazol-2-yl]acetonitrile
CID 605082
5-{4-[(2-fluorobenzyl)oxy]phenyl}-2-methyl-2H-tetrazole
CID 748005
2-Benzyl-5-(4-methoxy-phenyl)-2H-tetrazole
CID 6491488
(E)-2-[[4-(2-ethyltetrazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512243
(Z)-2-[[4-(2-ethyltetrazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 162369018
[5-(4-Benzyloxy-3-methoxy-phenyl)-tetrazol-2-yl]-acetonitrile
CID 650154
[5-(3-Methoxy-phenyl)-tetrazol-2-yl]-acetic acid ethyl ester
CID 653651
5-(3,4-Dimethoxy-phenyl)-2-(1H-tetrazol-5-ylmethyl)-2H-tetrazole
CID 654459
5-(3,4-Dimethoxy-phenyl)-2-[2-(1H-tetrazol-5-yl)-ethyl]-2H-tetrazole
CID 654549

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile (CID 3184588) is 3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile is CCOc1ccc(-c2nnn(CCC#N)n2)cc1OC.
What is the InChIKey of 3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile?
The InChIKey is GUGMZDHODZSQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2/c1-3-20-11-6-5-10(9-12(11)19-2)13-15-17-18(16-13)8-4-7-14/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of 3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile?
3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile has a molecular weight of 273.30 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 3184588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).