5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

C20H24N6S — CID 27392470

IUPAC5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C2CC2)nn(CN(C)Cc2cnn(-c3ccccc3)c2)c1=S
InChIInChI=1S/C20H24N6S/c1-3-11-24-19(17-9-10-17)22-26(20(24)27)15-23(2)13-16-12-21-25(14-16)18-7-5-4-6-8-18/h3-8,12,14,17H,1,9-11,13,15H2,2H3
InChIKeyQSXNFJCAEUTJDP-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.75
Rot. Bonds8

About 5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 27392470) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID27392470
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC Name5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C2CC2)nn(CN(C)Cc2cnn(-c3ccccc3)c2)c1=S
InChIInChI=1S/C20H24N6S/c1-3-11-24-19(17-9-10-17)22-26(20(24)27)15-23(2)13-16-12-21-25(14-16)18-7-5-4-6-8-18/h3-8,12,14,17H,1,9-11,13,15H2,2H3
InChIKeyQSXNFJCAEUTJDP-UHFFFAOYSA-N
XLogP3.75
TPSA43.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
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CID 27083338
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
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2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 17407858
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CID 111105745
5-(3,4-dimethoxyphenyl)-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-1,3,4-oxadiazole-2-thione
CID 55430163
3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 35946259
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2-[[benzhydryl(methyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 27392470) is 5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1c(C2CC2)nn(CN(C)Cc2cnn(-c3ccccc3)c2)c1=S.
What is the InChIKey of 5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is QSXNFJCAEUTJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6S/c1-3-11-24-19(17-9-10-17)22-26(20(24)27)15-23(2)13-16-12-21-25(14-16)18-7-5-4-6-8-18/h3-8,12,14,17H,1,9-11,13,15H2,2H3.
What are the key properties of 5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 380.52 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 27392470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).