5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione

C20H22N4S3 — CID 17461382

IUPAC5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione
SMILESC=CCn1c(C2CC2)nn(CN2CCc3sccc3C2c2cccs2)c1=S
InChIInChI=1S/C20H22N4S3/c1-2-9-23-19(14-5-6-14)21-24(20(23)25)13-22-10-7-16-15(8-12-27-16)18(22)17-4-3-11-26-17/h2-4,8,11-12,14,18H,1,5-7,9-10,13H2
InChIKeyQLSAZTYPBTWANU-UHFFFAOYSA-N
MW414.63 g/mol
LogP5.21
Rot. Bonds6

About 5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione

5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 17461382) has the molecular formula C20H22N4S3 and a molecular weight of 414.63 g/mol. Its IUPAC name is 5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID17461382
Molecular FormulaC20H22N4S3
Molecular Weight414.63 g/mol
Exact Mass414.10
IUPAC Name5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione
SMILESC=CCn1c(C2CC2)nn(CN2CCc3sccc3C2c2cccs2)c1=S
InChIInChI=1S/C20H22N4S3/c1-2-9-23-19(14-5-6-14)21-24(20(23)25)13-22-10-7-16-15(8-12-27-16)18(22)17-4-3-11-26-17/h2-4,8,11-12,14,18H,1,5-7,9-10,13H2
InChIKeyQLSAZTYPBTWANU-UHFFFAOYSA-N
XLogP5.21
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione (CID 17461382) is 5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione is C=CCn1c(C2CC2)nn(CN2CCc3sccc3C2c2cccs2)c1=S.
What is the InChIKey of 5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is QLSAZTYPBTWANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S3/c1-2-9-23-19(14-5-6-14)21-24(20(23)25)13-22-10-7-16-15(8-12-27-16)18(22)17-4-3-11-26-17/h2-4,8,11-12,14,18H,1,5-7,9-10,13H2.
What are the key properties of 5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione?
5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 414.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-prop-2-enyl-2-[(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 17461382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).