N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

C17H22N4O3 — CID 70780821

IUPACN-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCn1cnnc1CCNC(=O)C1COc2ccc(OC)cc2C1
InChIInChI=1S/C17H22N4O3/c1-3-21-11-19-20-16(21)6-7-18-17(22)13-8-12-9-14(23-2)4-5-15(12)24-10-13/h4-5,9,11,13H,3,6-8,10H2,1-2H3,(H,18,22)
InChIKeyISBOCPFBIJMTJX-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.22
Rot. Bonds6

About N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 70780821) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID70780821
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCn1cnnc1CCNC(=O)C1COc2ccc(OC)cc2C1
InChIInChI=1S/C17H22N4O3/c1-3-21-11-19-20-16(21)6-7-18-17(22)13-8-12-9-14(23-2)4-5-15(12)24-10-13/h4-5,9,11,13H,3,6-8,10H2,1-2H3,(H,18,22)
InChIKeyISBOCPFBIJMTJX-UHFFFAOYSA-N
XLogP1.22
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (CID 70780821) is N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is CCn1cnnc1CCNC(=O)C1COc2ccc(OC)cc2C1.
What is the InChIKey of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is ISBOCPFBIJMTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-21-11-19-20-16(21)6-7-18-17(22)13-8-12-9-14(23-2)4-5-15(12)24-10-13/h4-5,9,11,13H,3,6-8,10H2,1-2H3,(H,18,22).
What are the key properties of N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 70780821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).