2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

C21H21N5O3 — CID 138404268

IUPAC2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1ccc(-n2cc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)nn2)cc1
InChIInChI=1S/C21H21N5O3/c1-21(2)8-16(27)19-17(9-21)29-20(23)14(10-22)18(19)15-11-26(25-24-15)12-4-6-13(28-3)7-5-12/h4-7,11,18H,8-9,23H2,1-3H3
InChIKeyWGTMAUGCSVVDCD-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.73
Rot. Bonds3

About 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile

2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (PubChem CID 138404268) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
PubChem CID138404268
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
SMILESCOc1ccc(-n2cc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)nn2)cc1
InChIInChI=1S/C21H21N5O3/c1-21(2)8-16(27)19-17(9-21)29-20(23)14(10-22)18(19)15-11-26(25-24-15)12-4-6-13(28-3)7-5-12/h4-7,11,18H,8-9,23H2,1-3H3
InChIKeyWGTMAUGCSVVDCD-UHFFFAOYSA-N
XLogP2.73
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile (CID 138404268) is 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is COc1ccc(-n2cc(C3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)nn2)cc1.
What is the InChIKey of 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
The InChIKey is WGTMAUGCSVVDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-21(2)8-16(27)19-17(9-21)29-20(23)14(10-22)18(19)15-11-26(25-24-15)12-4-6-13(28-3)7-5-12/h4-7,11,18H,8-9,23H2,1-3H3.
What are the key properties of 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile?
2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile has a molecular weight of 391.43 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 138404268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).