3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile

C17H14ClN5O — CID 10617083

IUPAC3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
SMILESN#CCCn1nnc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C17H14ClN5O/c18-15-6-2-13(3-7-15)12-24-16-8-4-14(5-9-16)17-20-22-23(21-17)11-1-10-19/h2-9H,1,11-12H2
InChIKeyWMUOYHGYZIVXTH-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.49
Rot. Bonds6

About 3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile

3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile (PubChem CID 10617083) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is 3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
PubChem CID10617083
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile
SMILESN#CCCn1nnc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C17H14ClN5O/c18-15-6-2-13(3-7-15)12-24-16-8-4-14(5-9-16)17-20-22-23(21-17)11-1-10-19/h2-9H,1,11-12H2
InChIKeyWMUOYHGYZIVXTH-UHFFFAOYSA-N
XLogP3.49
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2H-Tetrazole-2-propanenitrile, 5-(4-(phenylmethoxy)phenyl)-
CID 3076090
5-{4-[(2-fluorobenzyl)oxy]phenyl}-2-isopropyl-2H-tetrazole
CID 2223801
2-[5-[4-[(2-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]acetic Acid
CID 7357333
5-{4-[(2-fluorobenzyl)oxy]phenyl}-2-methyl-2H-tetrazole
CID 748005
3-{5-[4-(3-Chloro-benzyloxy)-phenyl]-tetrazol-2-yl}-propionitrile
CID 10569117
Lta4H-IN-3
CID 135209030
1-[5-(2-Chlorophenyl)tetrazol-2-yl]-3-(4-octylphenoxy)propan-2-one
CID 153933324
1-[5-(3-Chlorophenyl)tetrazol-2-yl]-3-(4-octylphenoxy)propan-2-one
CID 153933328
1-[5-(4-Chlorophenyl)tetrazol-2-yl]-3-(4-octylphenoxy)propan-2-one
CID 153933332
2-Benzyl-5-(4-methoxy-phenyl)-2H-tetrazole
CID 6491488
2-{5-[4-(4-Fluoro-benzyloxy)-phenyl]-tetrazol-2-yl}-ethanol
CID 10495446
2-[5-(4-Benzyloxy-phenyl)-tetrazol-2-yl]-ethanol
CID 10518033

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile (CID 10617083) is 3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile is N#CCCn1nnc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
The InChIKey is WMUOYHGYZIVXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-15-6-2-13(3-7-15)12-24-16-8-4-14(5-9-16)17-20-22-23(21-17)11-1-10-19/h2-9H,1,11-12H2.
What are the key properties of 3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile?
3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile has a molecular weight of 339.79 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(4-chlorophenyl)methoxy]phenyl]tetrazol-2-yl]propanenitrile is sourced from PubChem (CID 10617083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).