4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C14H14N6S2 — CID 1402408

IUPAC4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C=Nn2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)s1
InChIInChI=1S/C14H14N6S2/c1-8-5-6-9(22-8)7-15-20-13(18-19-14(20)21)12-10-3-2-4-11(10)16-17-12/h5-7H,2-4H2,1H3,(H,16,17)(H,19,21)
InChIKeySDDDYVCZSFERLY-UHFFFAOYSA-N
MW330.44 g/mol
LogP3.07
Rot. Bonds3

About 4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1402408) has the molecular formula C14H14N6S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID1402408
Molecular FormulaC14H14N6S2
Molecular Weight330.44 g/mol
Exact Mass330.07
IUPAC Name4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(C=Nn2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)s1
InChIInChI=1S/C14H14N6S2/c1-8-5-6-9(22-8)7-15-20-13(18-19-14(20)21)12-10-3-2-4-11(10)16-17-12/h5-7H,2-4H2,1H3,(H,16,17)(H,19,21)
InChIKeySDDDYVCZSFERLY-UHFFFAOYSA-N
XLogP3.07
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 1402408) is 4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1ccc(C=Nn2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)s1.
What is the InChIKey of 4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SDDDYVCZSFERLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6S2/c1-8-5-6-9(22-8)7-15-20-13(18-19-14(20)21)12-10-3-2-4-11(10)16-17-12/h5-7H,2-4H2,1H3,(H,16,17)(H,19,21).
What are the key properties of 4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 330.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylthiophen-2-yl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1402408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).