4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione

C14H17N3S2 — CID 78915210

IUPAC4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3c(s2)CCCCC3)n1C1CC1
InChIInChI=1S/C14H17N3S2/c18-14-16-15-13(17(14)10-6-7-10)12-8-9-4-2-1-3-5-11(9)19-12/h8,10H,1-7H2,(H,16,18)
InChIKeyDAJZSSDIVLKLOW-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.27
Rot. Bonds2

About 4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione

4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 78915210) has the molecular formula C14H17N3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID78915210
Molecular FormulaC14H17N3S2
Molecular Weight291.44 g/mol
Exact Mass291.09
IUPAC Name4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2cc3c(s2)CCCCC3)n1C1CC1
InChIInChI=1S/C14H17N3S2/c18-14-16-15-13(17(14)10-6-7-10)12-8-9-4-2-1-3-5-11(9)19-12/h8,10H,1-7H2,(H,16,18)
InChIKeyDAJZSSDIVLKLOW-UHFFFAOYSA-N
XLogP4.27
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione (CID 78915210) is 4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2cc3c(s2)CCCCC3)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is DAJZSSDIVLKLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S2/c18-14-16-15-13(17(14)10-6-7-10)12-8-9-4-2-1-3-5-11(9)19-12/h8,10H,1-7H2,(H,16,18).
What are the key properties of 4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione?
4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 291.44 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 78915210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).