2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C13H13N5S — CID 104603070

IUPAC2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCn1ncnc1Sc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C13H13N5S/c1-18-13(15-8-16-18)19-12-10(7-14)6-9-4-2-3-5-11(9)17-12/h6,8H,2-5H2,1H3
InChIKeyJSNVSVKABYPHES-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.11
Rot. Bonds2

About 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 104603070) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID104603070
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCn1ncnc1Sc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C13H13N5S/c1-18-13(15-8-16-18)19-12-10(7-14)6-9-4-2-3-5-11(9)17-12/h6,8H,2-5H2,1H3
InChIKeyJSNVSVKABYPHES-UHFFFAOYSA-N
XLogP2.11
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinolin-3-yl]methanamine
CID 104603462
2-(4-methoxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60707160
2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 62884447
2-(2,5-difluorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 60706339
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 62255432
2-(2,4-dimethylphenyl)sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63538755
2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63538609
2-(3-hydroxyphenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 104590888
4,6-dimethyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carbonitrile
CID 104603069
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 104603070) is 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cn1ncnc1Sc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is JSNVSVKABYPHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c1-18-13(15-8-16-18)19-12-10(7-14)6-9-4-2-3-5-11(9)17-12/h6,8H,2-5H2,1H3.
What are the key properties of 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 271.35 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 104603070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).