4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol

C21H23N5O2 — CID 136603143

IUPAC4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol
SMILESCOc1cc(O)c(C(C)C)cc1-c1nnc(N)n1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C21H23N5O2/c1-12(2)15-10-16(19(28-4)11-18(15)27)20-23-24-21(22)26(20)14-5-6-17-13(9-14)7-8-25(17)3/h5-12,27H,1-4H3,(H2,22,24)
InChIKeyRPHGEBLFUASZFW-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.85
Rot. Bonds4

About 4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol

4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol (PubChem CID 136603143) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol
PubChem CID136603143
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol
SMILESCOc1cc(O)c(C(C)C)cc1-c1nnc(N)n1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C21H23N5O2/c1-12(2)15-10-16(19(28-4)11-18(15)27)20-23-24-21(22)26(20)14-5-6-17-13(9-14)7-8-25(17)3/h5-12,27H,1-4H3,(H2,22,24)
InChIKeyRPHGEBLFUASZFW-UHFFFAOYSA-N
XLogP3.85
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol?
The IUPAC name of 4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol (CID 136603143) is 4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol.
What is the SMILES notation for 4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol?
The canonical SMILES for 4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol is COc1cc(O)c(C(C)C)cc1-c1nnc(N)n1-c1ccc2c(ccn2C)c1.
What is the InChIKey of 4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol?
The InChIKey is RPHGEBLFUASZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-12(2)15-10-16(19(28-4)11-18(15)27)20-23-24-21(22)26(20)14-5-6-17-13(9-14)7-8-25(17)3/h5-12,27H,1-4H3,(H2,22,24).
What are the key properties of 4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol?
4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol has a molecular weight of 377.45 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-5-methoxy-2-propan-2-ylphenol is sourced from PubChem (CID 136603143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).