4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile

C26H21N5O3 — CID 135955840

IUPAC4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile
SMILESCn1ccc2cc(-n3c(-c4cc(CCc5ccc(C#N)cc5)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C26H21N5O3/c1-30-11-10-18-12-20(8-9-22(18)30)31-25(28-29-26(31)34)21-13-19(23(32)14-24(21)33)7-6-16-2-4-17(15-27)5-3-16/h2-5,8-14,32-33H,6-7H2,1H3,(H,29,34)
InChIKeyZSPMRXMCBMPBDA-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.79
Rot. Bonds5

About 4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile

4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile (PubChem CID 135955840) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile
PubChem CID135955840
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile
SMILESCn1ccc2cc(-n3c(-c4cc(CCc5ccc(C#N)cc5)c(O)cc4O)n[nH]c3=O)ccc21
InChIInChI=1S/C26H21N5O3/c1-30-11-10-18-12-20(8-9-22(18)30)31-25(28-29-26(31)34)21-13-19(23(32)14-24(21)33)7-6-16-2-4-17(15-27)5-3-16/h2-5,8-14,32-33H,6-7H2,1H3,(H,29,34)
InChIKeyZSPMRXMCBMPBDA-UHFFFAOYSA-N
XLogP3.79
TPSA119.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 143589403
3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 143589407
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
CID 151540062
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
CID 135955938
sodium;hydride;[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
CID 173008682
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one
CID 138526263
3-(2,4-dihydroxy-5-methylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 170547987
5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione
CID 123604031
N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide
CID 144807759
2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid
CID 136501864
disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride
CID 173095749
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine
CID 174981134

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile (CID 135955840) is 4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile is Cn1ccc2cc(-n3c(-c4cc(CCc5ccc(C#N)cc5)c(O)cc4O)n[nH]c3=O)ccc21.
What is the InChIKey of 4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile?
The InChIKey is ZSPMRXMCBMPBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-30-11-10-18-12-20(8-9-22(18)30)31-25(28-29-26(31)34)21-13-19(23(32)14-24(21)33)7-6-16-2-4-17(15-27)5-3-16/h2-5,8-14,32-33H,6-7H2,1H3,(H,29,34).
What are the key properties of 4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile?
4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile has a molecular weight of 451.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile is sourced from PubChem (CID 135955840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).