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

C20H21F2N5S — CID 47060751

IUPAC2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccncc2)nn(CN(Cc2ccc(F)cc2F)C2CC2)c1=S
InChIInChI=1S/C20H21F2N5S/c1-2-26-19(14-7-9-23-10-8-14)24-27(20(26)28)13-25(17-5-6-17)12-15-3-4-16(21)11-18(15)22/h3-4,7-11,17H,2,5-6,12-13H2,1H3
InChIKeyAZCMSTSVYFBGJQ-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.40
Rot. Bonds7

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

2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 47060751) has the molecular formula C20H21F2N5S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID47060751
Molecular FormulaC20H21F2N5S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccncc2)nn(CN(Cc2ccc(F)cc2F)C2CC2)c1=S
InChIInChI=1S/C20H21F2N5S/c1-2-26-19(14-7-9-23-10-8-14)24-27(20(26)28)13-25(17-5-6-17)12-15-3-4-16(21)11-18(15)22/h3-4,7-11,17H,2,5-6,12-13H2,1H3
InChIKeyAZCMSTSVYFBGJQ-UHFFFAOYSA-N
XLogP4.40
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.40
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-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 47060751) is 2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCn1c(-c2ccncc2)nn(CN(Cc2ccc(F)cc2F)C2CC2)c1=S.
What is the InChIKey of 2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is AZCMSTSVYFBGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5S/c1-2-26-19(14-7-9-23-10-8-14)24-27(20(26)28)13-25(17-5-6-17)12-15-3-4-16(21)11-18(15)22/h3-4,7-11,17H,2,5-6,12-13H2,1H3.
What are the key properties of 2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 401.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-4-ethyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 47060751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).