1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile

C36H42N4O2 — CID 71736066

IUPAC1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile
SMILESCCOc1ccc(-c2ccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)cc2)cc1C1(C#N)CC1
InChIInChI=1S/C36H42N4O2/c1-6-39-33(38-40(34(39)41)24-27-13-18-30(19-14-27)35(3,4)5)10-8-9-26-11-15-28(16-12-26)29-17-20-32(42-7-2)31(23-29)36(25-37)21-22-36/h11-20,23H,6-10,21-22,24H2,1-5H3
InChIKeyJJXPVFXHKQJZOF-UHFFFAOYSA-N
MW562.76 g/mol
LogP7.21
Rot. Bonds11

About 1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile

1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile (PubChem CID 71736066) has the molecular formula C36H42N4O2 and a molecular weight of 562.76 g/mol. Its IUPAC name is 1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile
PubChem CID71736066
Molecular FormulaC36H42N4O2
Molecular Weight562.76 g/mol
Exact Mass562.33
IUPAC Name1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile
SMILESCCOc1ccc(-c2ccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)cc2)cc1C1(C#N)CC1
InChIInChI=1S/C36H42N4O2/c1-6-39-33(38-40(34(39)41)24-27-13-18-30(19-14-27)35(3,4)5)10-8-9-26-11-15-28(16-12-26)29-17-20-32(42-7-2)31(23-29)36(25-37)21-22-36/h11-20,23H,6-10,21-22,24H2,1-5H3
InChIKeyJJXPVFXHKQJZOF-UHFFFAOYSA-N
XLogP7.21
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile (CID 71736066) is 1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile is CCOc1ccc(-c2ccc(CCCc3nn(Cc4ccc(C(C)(C)C)cc4)c(=O)n3CC)cc2)cc1C1(C#N)CC1.
What is the InChIKey of 1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile?
The InChIKey is JJXPVFXHKQJZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O2/c1-6-39-33(38-40(34(39)41)24-27-13-18-30(19-14-27)35(3,4)5)10-8-9-26-11-15-28(16-12-26)29-17-20-32(42-7-2)31(23-29)36(25-37)21-22-36/h11-20,23H,6-10,21-22,24H2,1-5H3.
What are the key properties of 1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile?
1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile has a molecular weight of 562.76 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[3-[1-[(4-tert-butylphenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenyl]-2-ethoxyphenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 71736066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).