3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile

C18H18N6 — CID 18618342

IUPAC3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile
SMILESN#CCCn1nnnc1C(N)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18N6/c19-11-4-12-24-18(21-22-23-24)17(20)13-14-7-9-16(10-8-14)15-5-2-1-3-6-15/h1-3,5-10,17H,4,12-13,20H2
InChIKeyBSFPXBZIAPDRHX-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.50
Rot. Bonds6

About 3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile

3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile (PubChem CID 18618342) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile
PubChem CID18618342
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile
SMILESN#CCCn1nnnc1C(N)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H18N6/c19-11-4-12-24-18(21-22-23-24)17(20)13-14-7-9-16(10-8-14)15-5-2-1-3-6-15/h1-3,5-10,17H,4,12-13,20H2
InChIKeyBSFPXBZIAPDRHX-UHFFFAOYSA-N
XLogP2.50
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile?
The IUPAC name of 3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile (CID 18618342) is 3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile is N#CCCn1nnnc1C(N)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile?
The InChIKey is BSFPXBZIAPDRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6/c19-11-4-12-24-18(21-22-23-24)17(20)13-14-7-9-16(10-8-14)15-5-2-1-3-6-15/h1-3,5-10,17H,4,12-13,20H2.
What are the key properties of 3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile?
3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile has a molecular weight of 318.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-amino-2-(4-phenylphenyl)ethyl]tetrazol-1-yl]propanenitrile is sourced from PubChem (CID 18618342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).