tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate

C23H31N7O2S — CID 168959958

IUPACtert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate
SMILESC#Cc1ccc(CN2NN=C3/C(=N/CCNC(=O)OC(C)(C)C)NC(SCCC)=NC32)cc1
InChIInChI=1S/C23H31N7O2S/c1-6-14-33-21-26-19(24-12-13-25-22(31)32-23(3,4)5)18-20(27-21)30(29-28-18)15-17-10-8-16(7-2)9-11-17/h2,8-11,20,29H,6,12-15H2,1,3-5H3,(H,25,31)(H,24,26,27)
InChIKeyCPRXHOASVVAIPM-UHFFFAOYSA-N
MW469.62 g/mol
LogP2.70
Rot. Bonds7

About tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate

tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate (PubChem CID 168959958) has the molecular formula C23H31N7O2S and a molecular weight of 469.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate
PubChem CID168959958
Molecular FormulaC23H31N7O2S
Molecular Weight469.62 g/mol
Exact Mass469.23
IUPAC Nametert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate
SMILESC#Cc1ccc(CN2NN=C3/C(=N/CCNC(=O)OC(C)(C)C)NC(SCCC)=NC32)cc1
InChIInChI=1S/C23H31N7O2S/c1-6-14-33-21-26-19(24-12-13-25-22(31)32-23(3,4)5)18-20(27-21)30(29-28-18)15-17-10-8-16(7-2)9-11-17/h2,8-11,20,29H,6,12-15H2,1,3-5H3,(H,25,31)(H,24,26,27)
InChIKeyCPRXHOASVVAIPM-UHFFFAOYSA-N
XLogP2.70
TPSA102.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate (CID 168959958) is tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate is C#Cc1ccc(CN2NN=C3/C(=N/CCNC(=O)OC(C)(C)C)NC(SCCC)=NC32)cc1.
What is the InChIKey of tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate?
The InChIKey is CPRXHOASVVAIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2S/c1-6-14-33-21-26-19(24-12-13-25-22(31)32-23(3,4)5)18-20(27-21)30(29-28-18)15-17-10-8-16(7-2)9-11-17/h2,8-11,20,29H,6,12-15H2,1,3-5H3,(H,25,31)(H,24,26,27).
What are the key properties of tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate has a molecular weight of 469.62 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[(4-ethynylphenyl)methyl]-5-propylsulfanyl-3a,6-dihydro-2H-triazolo[4,5-d]pyrimidin-7-ylidene]amino]ethyl]carbamate is sourced from PubChem (CID 168959958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).