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

C17H15N5O — CID 3076090

IUPAC3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile
SMILESN#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C17H15N5O/c18-11-4-12-22-20-17(19-21-22)15-7-9-16(10-8-15)23-13-14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2
InChIKeyFWRQMAVAOSMPTQ-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.83
Rot. Bonds6

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

3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile (PubChem CID 3076090) has the molecular formula C17H15N5O and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile
PubChem CID3076090
Molecular FormulaC17H15N5O
Molecular Weight305.34 g/mol
Exact Mass305.13
IUPAC Name3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile
SMILESN#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C17H15N5O/c18-11-4-12-22-20-17(19-21-22)15-7-9-16(10-8-15)23-13-14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2
InChIKeyFWRQMAVAOSMPTQ-UHFFFAOYSA-N
XLogP2.83
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Methoxyphenyl)-1,2,4,5-tetrazine
CID 824652
2-[5-(4-Methoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamine
CID 83535370
5-{4-[(2-fluorobenzyl)oxy]phenyl}-2-isopropyl-2H-tetrazole
CID 2223801
2-(2-Fluoro-benzyl)-5-(4-methoxy-phenyl)-2H-tetrazole
CID 573142
[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
3-{5-[4-(3-Chloro-benzyloxy)-phenyl]-tetrazol-2-yl}-propionitrile
CID 10569117
N,N-dimethyl-5-(4-phenoxyphenyl)tetrazole-2-carboxamide
CID 72197623
1-(4-Octylphenoxy)-3-(5-phenyltetrazol-2-yl)propan-2-one
CID 153933308
2-Benzyl-5-(4-methoxy-phenyl)-2H-tetrazole
CID 6491488
(E)-2-[[4-(2-cyclopropyltetrazol-5-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 137473315

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile (CID 3076090) is 3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile is N#CCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of 3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile?
The InChIKey is FWRQMAVAOSMPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O/c18-11-4-12-22-20-17(19-21-22)15-7-9-16(10-8-15)23-13-14-5-2-1-3-6-14/h1-3,5-10H,4,12-13H2.
What are the key properties of 3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile?
3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile has a molecular weight of 305.34 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-phenylmethoxyphenyl)tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 3076090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).