2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C20H20N6O — CID 56749230

IUPAC2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1Cn1cncn1
InChIInChI=1S/C20H20N6O/c1-27-18-7-6-13(8-14(18)10-26-12-23-11-24-26)19-15-4-2-3-5-17(15)25-20(22)16(19)9-21/h6-8,11-12H,2-5,10H2,1H3,(H2,22,25)
InChIKeyCVFLMUMELLFCPC-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.73
Rot. Bonds4

About 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 56749230) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID56749230
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1Cn1cncn1
InChIInChI=1S/C20H20N6O/c1-27-18-7-6-13(8-14(18)10-26-12-23-11-24-26)19-15-4-2-3-5-17(15)25-20(22)16(19)9-21/h6-8,11-12H,2-5,10H2,1H3,(H2,22,25)
InChIKeyCVFLMUMELLFCPC-UHFFFAOYSA-N
XLogP2.73
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 662688
2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 56864257
2-amino-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1012618
2-amino-4-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4635461
2-amino-4-(2,5-dimethoxyphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 5156796
2-amino-4-(4-ethylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636171
2-amino-4-(4-hydroxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 679342
2-amino-4-(4-methylsulfanylphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636172
2-amino-4-(3,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3116798
2-amino-4-(4-ethoxyphenyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 4636159
2-amino-4-(3-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4528748
[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 65338671

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 56749230) is 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1Cn1cncn1.
What is the InChIKey of 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CVFLMUMELLFCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O/c1-27-18-7-6-13(8-14(18)10-26-12-23-11-24-26)19-15-4-2-3-5-17(15)25-20(22)16(19)9-21/h6-8,11-12H,2-5,10H2,1H3,(H2,22,25).
What are the key properties of 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 360.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 56749230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).