4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine

C20H23N5OS — CID 1142965

IUPAC4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESCc1ccc(-n2c(SCCN3CCOCC3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C20H23N5OS/c1-16-2-4-18(5-3-16)25-19(17-6-8-21-9-7-17)22-23-20(25)27-15-12-24-10-13-26-14-11-24/h2-9H,10-15H2,1H3
InChIKeyAODDYLCUFDIDDU-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.06
Rot. Bonds6

About 4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine

4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (PubChem CID 1142965) has the molecular formula C20H23N5OS and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
PubChem CID1142965
Molecular FormulaC20H23N5OS
Molecular Weight381.50 g/mol
Exact Mass381.16
IUPAC Name4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
SMILESCc1ccc(-n2c(SCCN3CCOCC3)nnc2-c2ccncc2)cc1
InChIInChI=1S/C20H23N5OS/c1-16-2-4-18(5-3-16)25-19(17-6-8-21-9-7-17)22-23-20(25)27-15-12-24-10-13-26-14-11-24/h2-9H,10-15H2,1H3
InChIKeyAODDYLCUFDIDDU-UHFFFAOYSA-N
XLogP3.06
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The IUPAC name of 4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine (CID 1142965) is 4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine.
What is the SMILES notation for 4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The canonical SMILES for 4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is Cc1ccc(-n2c(SCCN3CCOCC3)nnc2-c2ccncc2)cc1.
What is the InChIKey of 4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
The InChIKey is AODDYLCUFDIDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-16-2-4-18(5-3-16)25-19(17-6-8-21-9-7-17)22-23-20(25)27-15-12-24-10-13-26-14-11-24/h2-9H,10-15H2,1H3.
What are the key properties of 4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine?
4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine has a molecular weight of 381.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine is sourced from PubChem (CID 1142965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).