4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

C21H23N5O2 — CID 135971832

IUPAC4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCNc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C21H23N5O2/c1-12(2)15-10-16(19(28)11-18(15)27)20-23-24-21(22-3)26(20)14-5-6-17-13(9-14)7-8-25(17)4/h5-12,27-28H,1-4H3,(H,22,24)
InChIKeyHMFFWDSYKQETMG-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.00
Rot. Bonds4

About 4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 135971832) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID135971832
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCNc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1
InChIInChI=1S/C21H23N5O2/c1-12(2)15-10-16(19(28)11-18(15)27)20-23-24-21(22-3)26(20)14-5-6-17-13(9-14)7-8-25(17)4/h5-12,27-28H,1-4H3,(H,22,24)
InChIKeyHMFFWDSYKQETMG-UHFFFAOYSA-N
XLogP4.00
TPSA88.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (CID 135971832) is 4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is CNc1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc2c(ccn2C)c1.
What is the InChIKey of 4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is HMFFWDSYKQETMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-12(2)15-10-16(19(28)11-18(15)27)20-23-24-21(22-3)26(20)14-5-6-17-13(9-14)7-8-25(17)4/h5-12,27-28H,1-4H3,(H,22,24).
What are the key properties of 4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 377.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methylamino)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 135971832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).