3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine

C16H12Cl3N5S — CID 136967455

IUPAC3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCC#C)c2nc(Sc3cc(Cl)cc(Cl)c3Cl)[nH]c12
InChIInChI=1S/C16H12Cl3N5S/c1-2-3-4-5-24-8-21-14(20)13-15(24)23-16(22-13)25-11-7-9(17)6-10(18)12(11)19/h1,6-8,20H,3-5H2,(H,22,23)/b20-14-
InChIKeyJOILOPZFAHIIKW-ZHZULCJRSA-N
MW412.73 g/mol
LogP4.76
Rot. Bonds5

About 3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine

3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine (PubChem CID 136967455) has the molecular formula C16H12Cl3N5S and a molecular weight of 412.73 g/mol. Its IUPAC name is 3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine.

Molecular Properties

Compound Name3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine
PubChem CID136967455
Molecular FormulaC16H12Cl3N5S
Molecular Weight412.73 g/mol
Exact Mass410.99
IUPAC Name3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine
SMILES[H]/N=c1\ncn(CCCC#C)c2nc(Sc3cc(Cl)cc(Cl)c3Cl)[nH]c12
InChIInChI=1S/C16H12Cl3N5S/c1-2-3-4-5-24-8-21-14(20)13-15(24)23-16(22-13)25-11-7-9(17)6-10(18)12(11)19/h1,6-8,20H,3-5H2,(H,22,23)/b20-14-
InChIKeyJOILOPZFAHIIKW-ZHZULCJRSA-N
XLogP4.76
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.73
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine?
The IUPAC name of 3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine (CID 136967455) is 3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine.
What is the SMILES notation for 3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine?
The canonical SMILES for 3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine is [H]/N=c1\ncn(CCCC#C)c2nc(Sc3cc(Cl)cc(Cl)c3Cl)[nH]c12.
What is the InChIKey of 3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine?
The InChIKey is JOILOPZFAHIIKW-ZHZULCJRSA-N. The full InChI is InChI=1S/C16H12Cl3N5S/c1-2-3-4-5-24-8-21-14(20)13-15(24)23-16(22-13)25-11-7-9(17)6-10(18)12(11)19/h1,6-8,20H,3-5H2,(H,22,23)/b20-14-.
What are the key properties of 3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine?
3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine has a molecular weight of 412.73 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine is sourced from PubChem (CID 136967455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).