propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C24H34N4O3S — CID 135693784

IUPACpropan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCSc1nc2n(n1)C(c1ccc(OCCC(C)C)cc1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C24H34N4O3S/c1-7-14-32-24-26-23-25-17(6)20(22(29)31-16(4)5)21(28(23)27-24)18-8-10-19(11-9-18)30-13-12-15(2)3/h8-11,15-16,21H,7,12-14H2,1-6H3,(H,25,26,27)
InChIKeyZYEKJVZCDKJPSU-UHFFFAOYSA-N
MW458.63 g/mol
LogP5.45
Rot. Bonds10

About propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135693784) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135693784
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Namepropan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCSc1nc2n(n1)C(c1ccc(OCCC(C)C)cc1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C24H34N4O3S/c1-7-14-32-24-26-23-25-17(6)20(22(29)31-16(4)5)21(28(23)27-24)18-8-10-19(11-9-18)30-13-12-15(2)3/h8-11,15-16,21H,7,12-14H2,1-6H3,(H,25,26,27)
InChIKeyZYEKJVZCDKJPSU-UHFFFAOYSA-N
XLogP5.45
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

prop-2-enyl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807864
propan-2-yl 5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806905
propan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806897
methyl 5-methyl-7-(4-propoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807065
propan-2-yl 7-(4-butoxyphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792462
butyl 7-(4-butoxyphenyl)-2-butylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694479
1-[5-methyl-7-(4-pentoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135807099
propan-2-yl 2-ethylsulfanyl-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695440
butyl 2-butylsulfanyl-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694429
butyl 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(3-methylbutoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792512
butyl 5-methyl-7-[4-(2-phenylethoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135693706
7-(4-butoxyphenyl)-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807635

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135693784) is propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1ccc(OCCC(C)C)cc1)C(C(=O)OC(C)C)=C(C)N2.
What is the InChIKey of propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZYEKJVZCDKJPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-7-14-32-24-26-23-25-17(6)20(22(29)31-16(4)5)21(28(23)27-24)18-8-10-19(11-9-18)30-13-12-15(2)3/h8-11,15-16,21H,7,12-14H2,1-6H3,(H,25,26,27).
What are the key properties of propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 458.63 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-methyl-7-[4-(3-methylbutoxy)phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135693784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).