3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine

C27H36N6OS — CID 142573379

IUPAC3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESCOc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3N)CC2)CC1
InChIInChI=1S/C27H36N6OS/c1-34-24-11-6-5-10-23(24)32-19-14-27(15-20-32)12-17-31(18-13-27)16-7-21-35-26-30-29-25(33(26)28)22-8-3-2-4-9-22/h2-6,8-11H,7,12-21,28H2,1H3
InChIKeyGDFOAQPKYDGSPR-UHFFFAOYSA-N
MW492.69 g/mol
LogP4.53
Rot. Bonds8

About 3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine

3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (PubChem CID 142573379) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is 3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
PubChem CID142573379
Molecular FormulaC27H36N6OS
Molecular Weight492.69 g/mol
Exact Mass492.27
IUPAC Name3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine
SMILESCOc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3N)CC2)CC1
InChIInChI=1S/C27H36N6OS/c1-34-24-11-6-5-10-23(24)32-19-14-27(15-20-32)12-17-31(18-13-27)16-7-21-35-26-30-29-25(33(26)28)22-8-3-2-4-9-22/h2-6,8-11H,7,12-21,28H2,1H3
InChIKeyGDFOAQPKYDGSPR-UHFFFAOYSA-N
XLogP4.53
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine (CID 142573379) is 3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)n3N)CC2)CC1.
What is the InChIKey of 3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
The InChIKey is GDFOAQPKYDGSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6OS/c1-34-24-11-6-5-10-23(24)32-19-14-27(15-20-32)12-17-31(18-13-27)16-7-21-35-26-30-29-25(33(26)28)22-8-3-2-4-9-22/h2-6,8-11H,7,12-21,28H2,1H3.
What are the key properties of 3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine?
3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine has a molecular weight of 492.69 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]propylsulfanyl]-5-phenyl-1,2,4-triazol-4-amine is sourced from PubChem (CID 142573379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).