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

C19H17N5O3 — CID 139222412

IUPAC2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc(-n2cc(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)nn2)cc1
InChIInChI=1S/C19H17N5O3/c1-26-12-7-5-11(6-8-12)24-10-14(22-23-24)17-13(9-20)19(21)27-16-4-2-3-15(25)18(16)17/h5-8,10,17H,2-4,21H2,1H3
InChIKeyCJRDOSNDAAPHBR-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.09
Rot. Bonds3

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

2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 139222412) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID139222412
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1ccc(-n2cc(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)nn2)cc1
InChIInChI=1S/C19H17N5O3/c1-26-12-7-5-11(6-8-12)24-10-14(22-23-24)17-13(9-20)19(21)27-16-4-2-3-15(25)18(16)17/h5-8,10,17H,2-4,21H2,1H3
InChIKeyCJRDOSNDAAPHBR-UHFFFAOYSA-N
XLogP2.09
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.09
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]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 139222412) is 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1ccc(-n2cc(C3C(C#N)=C(N)OC4=C3C(=O)CCC4)nn2)cc1.
What is the InChIKey of 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is CJRDOSNDAAPHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-26-12-7-5-11(6-8-12)24-10-14(22-23-24)17-13(9-20)19(21)27-16-4-2-3-15(25)18(16)17/h5-8,10,17H,2-4,21H2,1H3.
What are the key properties of 2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-[1-(4-methoxyphenyl)triazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 363.38 g/mol, XLogP of 2.09, 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]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 139222412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).