2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

C19H31N5OS — CID 2378886

IUPAC2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCCN(CCC)Cn1nc(-c2ccncc2)n(CCCOCC)c1=S
InChIInChI=1S/C19H31N5OS/c1-4-12-22(13-5-2)16-24-19(26)23(14-7-15-25-6-3)18(21-24)17-8-10-20-11-9-17/h8-11H,4-7,12-16H2,1-3H3
InChIKeyCSFNFPVIXWZCDN-UHFFFAOYSA-N
MW377.56 g/mol
LogP3.98
Rot. Bonds12

About 2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 2378886) has the molecular formula C19H31N5OS and a molecular weight of 377.56 g/mol. Its IUPAC name is 2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID2378886
Molecular FormulaC19H31N5OS
Molecular Weight377.56 g/mol
Exact Mass377.22
IUPAC Name2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCCN(CCC)Cn1nc(-c2ccncc2)n(CCCOCC)c1=S
InChIInChI=1S/C19H31N5OS/c1-4-12-22(13-5-2)16-24-19(26)23(14-7-15-25-6-3)18(21-24)17-8-10-20-11-9-17/h8-11H,4-7,12-16H2,1-3H3
InChIKeyCSFNFPVIXWZCDN-UHFFFAOYSA-N
XLogP3.98
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 2378886) is 2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCCN(CCC)Cn1nc(-c2ccncc2)n(CCCOCC)c1=S.
What is the InChIKey of 2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is CSFNFPVIXWZCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5OS/c1-4-12-22(13-5-2)16-24-19(26)23(14-7-15-25-6-3)18(21-24)17-8-10-20-11-9-17/h8-11H,4-7,12-16H2,1-3H3.
What are the key properties of 2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 377.56 g/mol, XLogP of 3.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dipropylamino)methyl]-4-(3-ethoxypropyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2378886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).