5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine

C18H21N7 — CID 134080308

IUPAC5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine
SMILESCCc1ccccc1-c1cn(Cc2cccc(C3NNNN3)c2)nn1
InChIInChI=1S/C18H21N7/c1-2-14-7-3-4-9-16(14)17-12-25(24-19-17)11-13-6-5-8-15(10-13)18-20-22-23-21-18/h3-10,12,18,20-23H,2,11H2,1H3
InChIKeySYJYIWYYEZBYRA-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.67
Rot. Bonds5

About 5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine

5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine (PubChem CID 134080308) has the molecular formula C18H21N7 and a molecular weight of 335.42 g/mol. Its IUPAC name is 5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine.

Molecular Properties

Compound Name5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine
PubChem CID134080308
Molecular FormulaC18H21N7
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Name5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine
SMILESCCc1ccccc1-c1cn(Cc2cccc(C3NNNN3)c2)nn1
InChIInChI=1S/C18H21N7/c1-2-14-7-3-4-9-16(14)17-12-25(24-19-17)11-13-6-5-8-15(10-13)18-20-22-23-21-18/h3-10,12,18,20-23H,2,11H2,1H3
InChIKeySYJYIWYYEZBYRA-UHFFFAOYSA-N
XLogP1.67
TPSA78.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 86652420
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CID 164954782
3-[[4-(2-fluorophenyl)triazol-1-yl]methyl]-N-hydroxybenzamide
CID 141289595
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
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2-[[2-(1-benzyltriazol-4-yl)phenyl]methyl]-3-hydroxycyclohex-2-en-1-one
CID 46850154
3-(1-benzyltriazol-4-yl)chromen-2-one
CID 71541027
1-benzyl-4-(3,5-dimethoxyphenyl)triazole
CID 70640912
5-(1-benzyltriazol-4-yl)-1H-pyrimidine-2,4-dione
CID 122373099
3-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
CID 57390248
2-[[4-(4-pentylphenyl)triazol-1-yl]methyl]anthracene-9,10-dione
CID 25011723
5-[1-[(3-hydroxyphenyl)methyl]triazol-4-yl]benzene-1,3-diol
CID 57399005

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine?
The IUPAC name of 5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine (CID 134080308) is 5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine.
What is the SMILES notation for 5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine?
The canonical SMILES for 5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine is CCc1ccccc1-c1cn(Cc2cccc(C3NNNN3)c2)nn1.
What is the InChIKey of 5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine?
The InChIKey is SYJYIWYYEZBYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7/c1-2-14-7-3-4-9-16(14)17-12-25(24-19-17)11-13-6-5-8-15(10-13)18-20-22-23-21-18/h3-10,12,18,20-23H,2,11H2,1H3.
What are the key properties of 5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine?
5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine has a molecular weight of 335.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-(2-ethylphenyl)triazol-1-yl]methyl]phenyl]tetrazolidine is sourced from PubChem (CID 134080308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).