4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

C19H21N5O2S — CID 14784001

IUPAC4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-n2c(-c3ccncc3)nn(CN3CCOCC3)c2=S)cc1
InChIInChI=1S/C19H21N5O2S/c1-25-17-4-2-16(3-5-17)24-18(15-6-8-20-9-7-15)21-23(19(24)27)14-22-10-12-26-13-11-22/h2-9H,10-14H2,1H3
InChIKeySHRGENCQSIXRPI-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.76
Rot. Bonds5

About 4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 14784001) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID14784001
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCOc1ccc(-n2c(-c3ccncc3)nn(CN3CCOCC3)c2=S)cc1
InChIInChI=1S/C19H21N5O2S/c1-25-17-4-2-16(3-5-17)24-18(15-6-8-20-9-7-15)21-23(19(24)27)14-22-10-12-26-13-11-22/h2-9H,10-14H2,1H3
InChIKeySHRGENCQSIXRPI-UHFFFAOYSA-N
XLogP2.76
TPSA57.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 14784001) is 4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is COc1ccc(-n2c(-c3ccncc3)nn(CN3CCOCC3)c2=S)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is SHRGENCQSIXRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-25-17-4-2-16(3-5-17)24-18(15-6-8-20-9-7-15)21-23(19(24)27)14-22-10-12-26-13-11-22/h2-9H,10-14H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 383.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-(morpholin-4-ylmethyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 14784001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).