2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile

C16H11ClFN5O2 — CID 171984873

IUPAC2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile
SMILESN#CCn1nnn(-c2cc(OCc3ccccc3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H11ClFN5O2/c17-12-8-13(18)14(23-16(24)22(7-6-19)20-21-23)9-15(12)25-10-11-4-2-1-3-5-11/h1-5,8-9H,7,10H2
InChIKeyRCBGRZSRYJJSOG-UHFFFAOYSA-N
MW359.75 g/mol
LogP2.32
Rot. Bonds5

About 2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile

2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile (PubChem CID 171984873) has the molecular formula C16H11ClFN5O2 and a molecular weight of 359.75 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile
PubChem CID171984873
Molecular FormulaC16H11ClFN5O2
Molecular Weight359.75 g/mol
Exact Mass359.06
IUPAC Name2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile
SMILESN#CCn1nnn(-c2cc(OCc3ccccc3)c(Cl)cc2F)c1=O
InChIInChI=1S/C16H11ClFN5O2/c17-12-8-13(18)14(23-16(24)22(7-6-19)20-21-23)9-15(12)25-10-11-4-2-1-3-5-11/h1-5,8-9H,7,10H2
InChIKeyRCBGRZSRYJJSOG-UHFFFAOYSA-N
XLogP2.32
TPSA85.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.75
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile (CID 171984873) is 2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile is N#CCn1nnn(-c2cc(OCc3ccccc3)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile?
The InChIKey is RCBGRZSRYJJSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O2/c17-12-8-13(18)14(23-16(24)22(7-6-19)20-21-23)9-15(12)25-10-11-4-2-1-3-5-11/h1-5,8-9H,7,10H2.
What are the key properties of 2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile?
2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile has a molecular weight of 359.75 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluoro-5-phenylmethoxyphenyl)-5-oxotetrazol-1-yl]acetonitrile is sourced from PubChem (CID 171984873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).