[4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate

C20H26N4O4 — CID 56679255

IUPAC[4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCn1cc(C(O)c2ccc3c(c2)C=CC(C)(C)O3)nn1
InChIInChI=1S/C20H26N4O4/c1-5-23(6-2)19(26)27-13-24-12-16(21-22-24)18(25)15-7-8-17-14(11-15)9-10-20(3,4)28-17/h7-12,18,25H,5-6,13H2,1-4H3
InChIKeyROLKGGNESCBACX-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.98
Rot. Bonds6

About [4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate

[4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate (PubChem CID 56679255) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is [4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate
PubChem CID56679255
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name[4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OCn1cc(C(O)c2ccc3c(c2)C=CC(C)(C)O3)nn1
InChIInChI=1S/C20H26N4O4/c1-5-23(6-2)19(26)27-13-24-12-16(21-22-24)18(25)15-7-8-17-14(11-15)9-10-20(3,4)28-17/h7-12,18,25H,5-6,13H2,1-4H3
InChIKeyROLKGGNESCBACX-UHFFFAOYSA-N
XLogP2.98
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate?
The IUPAC name of [4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate (CID 56679255) is [4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate.
What is the SMILES notation for [4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate?
The canonical SMILES for [4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate is CCN(CC)C(=O)OCn1cc(C(O)c2ccc3c(c2)C=CC(C)(C)O3)nn1.
What is the InChIKey of [4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate?
The InChIKey is ROLKGGNESCBACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-5-23(6-2)19(26)27-13-24-12-16(21-22-24)18(25)15-7-8-17-14(11-15)9-10-20(3,4)28-17/h7-12,18,25H,5-6,13H2,1-4H3.
What are the key properties of [4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate?
[4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate has a molecular weight of 386.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-dimethylchromen-6-yl)-hydroxymethyl]triazol-1-yl]methyl N,N-diethylcarbamate is sourced from PubChem (CID 56679255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).