2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile

C19H18N6OS — CID 9117273

IUPAC2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(-n2c(Sc3ncccc3C#N)nnc2N2CCOCC2)cc1
InChIInChI=1S/C19H18N6OS/c1-14-4-6-16(7-5-14)25-18(24-9-11-26-12-10-24)22-23-19(25)27-17-15(13-20)3-2-8-21-17/h2-8H,9-12H2,1H3
InChIKeyDTGBMKMTLYETFJ-UHFFFAOYSA-N
MW378.46 g/mol
LogP2.83
Rot. Bonds4

About 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile

2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile (PubChem CID 9117273) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
PubChem CID9117273
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(-n2c(Sc3ncccc3C#N)nnc2N2CCOCC2)cc1
InChIInChI=1S/C19H18N6OS/c1-14-4-6-16(7-5-14)25-18(24-9-11-26-12-10-24)22-23-19(25)27-17-15(13-20)3-2-8-21-17/h2-8H,9-12H2,1H3
InChIKeyDTGBMKMTLYETFJ-UHFFFAOYSA-N
XLogP2.83
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile (CID 9117273) is 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile is Cc1ccc(-n2c(Sc3ncccc3C#N)nnc2N2CCOCC2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
The InChIKey is DTGBMKMTLYETFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-14-4-6-16(7-5-14)25-18(24-9-11-26-12-10-24)22-23-19(25)27-17-15(13-20)3-2-8-21-17/h2-8H,9-12H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile?
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile has a molecular weight of 378.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 9117273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).