5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide

C22H21F2N5O3 — CID 135924410

IUPAC5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1cc(-c2nnc(C(N)=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1OC(F)F
InChIInChI=1S/C22H21F2N5O3/c1-11(2)14-9-15(17(30)10-18(14)32-22(23)24)20-26-27-21(19(25)31)29(20)13-4-5-16-12(8-13)6-7-28(16)3/h4-11,22,30H,1-3H3,(H2,25,31)
InChIKeyVOVHQTJBPHWCCV-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.96
Rot. Bonds6

About 5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide

5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 135924410) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide
PubChem CID135924410
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1cc(-c2nnc(C(N)=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1OC(F)F
InChIInChI=1S/C22H21F2N5O3/c1-11(2)14-9-15(17(30)10-18(14)32-22(23)24)20-26-27-21(19(25)31)29(20)13-4-5-16-12(8-13)6-7-28(16)3/h4-11,22,30H,1-3H3,(H2,25,31)
InChIKeyVOVHQTJBPHWCCV-UHFFFAOYSA-N
XLogP3.96
TPSA108.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
CID 135955938
4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol
CID 136603143
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-2,2,2-trifluoroacetamide
CID 135971886
2-tert-butyl-5-[2-hydroxy-4-[(2-methylpropan-2-yl)oxy]-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-one
CID 168784591
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
N-[5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]acetamide
CID 66986539
4-[5-[(2-aminophenyl)methylsulfanyl]-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol;hydrochloride
CID 173052265
2-methylpropyl N-[2-[[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]carbamate
CID 143733736
[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
1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide
CID 167010839
3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 24898814
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide (CID 135924410) is 5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide is CC(C)c1cc(-c2nnc(C(N)=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1OC(F)F.
What is the InChIKey of 5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is VOVHQTJBPHWCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-11(2)14-9-15(17(30)10-18(14)32-22(23)24)20-26-27-21(19(25)31)29(20)13-4-5-16-12(8-13)6-7-28(16)3/h4-11,22,30H,1-3H3,(H2,25,31).
What are the key properties of 5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide?
5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)-2-hydroxy-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135924410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).