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

C12H13N5O2 — CID 858910

IUPAC2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile
SMILESCCOc1ccc(-c2nnn(CC#N)n2)cc1OC
InChIInChI=1S/C12H13N5O2/c1-3-19-10-5-4-9(8-11(10)18-2)12-14-16-17(15-12)7-6-13/h4-5,8H,3,7H2,1-2H3
InChIKeyNOMSZVPSHVAKBE-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.27
Rot. Bonds5

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

2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile (PubChem CID 858910) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile
PubChem CID858910
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile
SMILESCCOc1ccc(-c2nnn(CC#N)n2)cc1OC
InChIInChI=1S/C12H13N5O2/c1-3-19-10-5-4-9(8-11(10)18-2)12-14-16-17(15-12)7-6-13/h4-5,8H,3,7H2,1-2H3
InChIKeyNOMSZVPSHVAKBE-UHFFFAOYSA-N
XLogP1.27
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.27
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
5-(4-butoxyphenyl)-2H-tetrazole
CID 3718258
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile?
The IUPAC name of 2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile (CID 858910) is 2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile is CCOc1ccc(-c2nnn(CC#N)n2)cc1OC.
What is the InChIKey of 2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile?
The InChIKey is NOMSZVPSHVAKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-3-19-10-5-4-9(8-11(10)18-2)12-14-16-17(15-12)7-6-13/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile?
2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile has a molecular weight of 259.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxy-3-methoxyphenyl)tetrazol-2-yl]acetonitrile is sourced from PubChem (CID 858910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).