1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole

C16H19FN8 — CID 95304972

IUPAC1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole
SMILESCc1ccc(F)c(-n2nnnc2CN2CCC[C@@H]2Cn2cncn2)c1
InChIInChI=1S/C16H19FN8/c1-12-4-5-14(17)15(7-12)25-16(20-21-22-25)9-23-6-2-3-13(23)8-24-11-18-10-19-24/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3/t13-/m1/s1
InChIKeyONUFPSWXRBZPQN-CYBMUJFWSA-N
MW342.38 g/mol
LogP1.37
Rot. Bonds5

About 1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole

1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole (PubChem CID 95304972) has the molecular formula C16H19FN8 and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole
PubChem CID95304972
Molecular FormulaC16H19FN8
Molecular Weight342.38 g/mol
Exact Mass342.17
IUPAC Name1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole
SMILESCc1ccc(F)c(-n2nnnc2CN2CCC[C@@H]2Cn2cncn2)c1
InChIInChI=1S/C16H19FN8/c1-12-4-5-14(17)15(7-12)25-16(20-21-22-25)9-23-6-2-3-13(23)8-24-11-18-10-19-24/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3/t13-/m1/s1
InChIKeyONUFPSWXRBZPQN-CYBMUJFWSA-N
XLogP1.37
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole (CID 95304972) is 1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole is Cc1ccc(F)c(-n2nnnc2CN2CCC[C@@H]2Cn2cncn2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole?
The InChIKey is ONUFPSWXRBZPQN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19FN8/c1-12-4-5-14(17)15(7-12)25-16(20-21-22-25)9-23-6-2-3-13(23)8-24-11-18-10-19-24/h4-5,7,10-11,13H,2-3,6,8-9H2,1H3/t13-/m1/s1.
What are the key properties of 1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole?
1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole has a molecular weight of 342.38 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-5-[[(2R)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]tetrazole is sourced from PubChem (CID 95304972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).