4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium

C41H55N5S2Sn — CID 15970553

IUPAC4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium
SMILESCCCCCCCCCCc1nnc(-n2c([S-])nnc2CCCCCC)s1.c1ccc(C[Sn+](Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C20H35N5S2.3C7H7.Sn/c1-3-5-7-9-10-11-12-14-16-18-22-24-20(27-18)25-17(21-23-19(25)26)15-13-8-6-4-2;3*1-7-5-3-2-4-6-7;/h3-16H2,1-2H3,(H,23,26);3*2-6H,1H2;/q;;;;+1/p-1
InChIKeyCOEDWSYZYABDHF-UHFFFAOYSA-M
MW800.77 g/mol
LogP10.66
Rot. Bonds21

About 4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium

4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium (PubChem CID 15970553) has the molecular formula C41H55N5S2Sn and a molecular weight of 800.77 g/mol. Its IUPAC name is 4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium.

Molecular Properties

Compound Name4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium
PubChem CID15970553
Molecular FormulaC41H55N5S2Sn
Molecular Weight800.77 g/mol
Exact Mass801.29
IUPAC Name4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium
SMILESCCCCCCCCCCc1nnc(-n2c([S-])nnc2CCCCCC)s1.c1ccc(C[Sn+](Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C20H35N5S2.3C7H7.Sn/c1-3-5-7-9-10-11-12-14-16-18-22-24-20(27-18)25-17(21-23-19(25)26)15-13-8-6-4-2;3*1-7-5-3-2-4-6-7;/h3-16H2,1-2H3,(H,23,26);3*2-6H,1H2;/q;;;;+1/p-1
InChIKeyCOEDWSYZYABDHF-UHFFFAOYSA-M
XLogP10.66
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.77
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-(5-nonyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-2-thione
CID 11067894
3-(chloromethyl)-5-hexyl-4-phenyl-1,2,4-triazole
CID 114754349
2-bromo-5-nonyl-1,3,4-thiadiazole
CID 65426621
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
pentanonacontylbenzene
CID 165359347
octaoctacontylbenzene
CID 165359374
5-nonyl-1,3,4-thiadiazol-2-amine
CID 3866264
(5-butyl-4-phenyl-1,2,4-triazol-3-yl)methanamine
CID 112592719
hexylbenzene;hydrogen peroxide
CID 90001206

Frequently Asked Questions

What is the IUPAC name of 4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium?
The IUPAC name of 4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium (CID 15970553) is 4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium.
What is the SMILES notation for 4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium?
The canonical SMILES for 4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium is CCCCCCCCCCc1nnc(-n2c([S-])nnc2CCCCCC)s1.c1ccc(C[Sn+](Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium?
The InChIKey is COEDWSYZYABDHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H35N5S2.3C7H7.Sn/c1-3-5-7-9-10-11-12-14-16-18-22-24-20(27-18)25-17(21-23-19(25)26)15-13-8-6-4-2;3*1-7-5-3-2-4-6-7;/h3-16H2,1-2H3,(H,23,26);3*2-6H,1H2;/q;;;;+1/p-1.
What are the key properties of 4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium?
4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium has a molecular weight of 800.77 g/mol, XLogP of 10.66, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-decyl-1,3,4-thiadiazol-2-yl)-5-hexyl-1,2,4-triazole-3-thiolate;tribenzylstannanylium is sourced from PubChem (CID 15970553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).