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

C22H23N5O3 — CID 135924401

IUPAC5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(O)c(-c2nnc(C(N)=O)n2-c2ccc3c(ccn3C)c2)cc1C(C)C
InChIInChI=1S/C22H23N5O3/c1-12(2)15-10-16(18(28)11-19(15)30-4)21-24-25-22(20(23)29)27(21)14-5-6-17-13(9-14)7-8-26(17)3/h5-12,28H,1-4H3,(H2,23,29)
InChIKeyQZYGYJBNIXSNCF-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.36
Rot. Bonds5

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

5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide (PubChem CID 135924401) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide
PubChem CID135924401
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide
SMILESCOc1cc(O)c(-c2nnc(C(N)=O)n2-c2ccc3c(ccn3C)c2)cc1C(C)C
InChIInChI=1S/C22H23N5O3/c1-12(2)15-10-16(18(28)11-19(15)30-4)21-24-25-22(20(23)29)27(21)14-5-6-17-13(9-14)7-8-26(17)3/h5-12,28H,1-4H3,(H2,23,29)
InChIKeyQZYGYJBNIXSNCF-UHFFFAOYSA-N
XLogP3.36
TPSA108.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide (CID 135924401) is 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide is COc1cc(O)c(-c2nnc(C(N)=O)n2-c2ccc3c(ccn3C)c2)cc1C(C)C.
What is the InChIKey of 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide?
The InChIKey is QZYGYJBNIXSNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-12(2)15-10-16(18(28)11-19(15)30-4)21-24-25-22(20(23)29)27(21)14-5-6-17-13(9-14)7-8-26(17)3/h5-12,28H,1-4H3,(H2,23,29).
What are the key properties of 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide?
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135924401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).