2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C23H29N5S — CID 55681245

IUPAC2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCCn1c(-c2ccncc2)nn(CN(Cc2ccc(CC)cc2)C2CC2)c1=S
InChIInChI=1S/C23H29N5S/c1-3-15-27-22(20-11-13-24-14-12-20)25-28(23(27)29)17-26(21-9-10-21)16-19-7-5-18(4-2)6-8-19/h5-8,11-14,21H,3-4,9-10,15-17H2,1-2H3
InChIKeyGMVIXRATZQLQKT-UHFFFAOYSA-N
MW407.59 g/mol
LogP5.07
Rot. Bonds9

About 2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 55681245) has the molecular formula C23H29N5S and a molecular weight of 407.59 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID55681245
Molecular FormulaC23H29N5S
Molecular Weight407.59 g/mol
Exact Mass407.21
IUPAC Name2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCCn1c(-c2ccncc2)nn(CN(Cc2ccc(CC)cc2)C2CC2)c1=S
InChIInChI=1S/C23H29N5S/c1-3-15-27-22(20-11-13-24-14-12-20)25-28(23(27)29)17-26(21-9-10-21)16-19-7-5-18(4-2)6-8-19/h5-8,11-14,21H,3-4,9-10,15-17H2,1-2H3
InChIKeyGMVIXRATZQLQKT-UHFFFAOYSA-N
XLogP5.07
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.59
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 55681245) is 2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCCn1c(-c2ccncc2)nn(CN(Cc2ccc(CC)cc2)C2CC2)c1=S.
What is the InChIKey of 2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is GMVIXRATZQLQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5S/c1-3-15-27-22(20-11-13-24-14-12-20)25-28(23(27)29)17-26(21-9-10-21)16-19-7-5-18(4-2)6-8-19/h5-8,11-14,21H,3-4,9-10,15-17H2,1-2H3.
What are the key properties of 2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 407.59 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[(4-ethylphenyl)methyl]amino]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 55681245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).