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

C13H12N6OS — CID 1397011

IUPAC4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2n[nH]c3c2CCC3)n1N=Cc1ccco1
InChIInChI=1S/C13H12N6OS/c21-13-18-17-12(11-9-4-1-5-10(9)15-16-11)19(13)14-7-8-3-2-6-20-8/h2-3,6-7H,1,4-5H2,(H,15,16)(H,18,21)
InChIKeyRLTJCCYDTBGOQU-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.29
Rot. Bonds3

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

4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 1397011) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID1397011
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2n[nH]c3c2CCC3)n1N=Cc1ccco1
InChIInChI=1S/C13H12N6OS/c21-13-18-17-12(11-9-4-1-5-10(9)15-16-11)19(13)14-7-8-3-2-6-20-8/h2-3,6-7H,1,4-5H2,(H,15,16)(H,18,21)
InChIKeyRLTJCCYDTBGOQU-UHFFFAOYSA-N
XLogP2.29
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.29
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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Related Compounds

4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6404081
4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6405432
4-[(E)-furan-2-ylmethylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 6862908
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6860662
4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1401000
4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
CID 2728541
4-[(Z)-furan-2-ylmethylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390403
4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6890052
4-[(4-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1400914
2-[2-[(Z)-[5-sulfanylidene-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 6407503
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950712
4-(furan-2-ylmethylideneamino)-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 687665

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 1397011) is 4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2n[nH]c3c2CCC3)n1N=Cc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is RLTJCCYDTBGOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS/c21-13-18-17-12(11-9-4-1-5-10(9)15-16-11)19(13)14-7-8-3-2-6-20-8/h2-3,6-7H,1,4-5H2,(H,15,16)(H,18,21).
What are the key properties of 4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 300.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 1397011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).