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

C26H30N4O3S — CID 135806897

IUPACpropan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)cc1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C26H30N4O3S/c1-5-15-34-26-28-25-27-18(4)22(24(31)33-17(2)3)23(30(25)29-26)20-11-13-21(14-12-20)32-16-19-9-7-6-8-10-19/h6-14,17,23H,5,15-16H2,1-4H3,(H,27,28,29)
InChIKeyQCPGVOCDUWJDTP-UHFFFAOYSA-N
MW478.62 g/mol
LogP5.60
Rot. Bonds9

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

propan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806897) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is propan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135806897
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Namepropan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)cc1)C(C(=O)OC(C)C)=C(C)N2
InChIInChI=1S/C26H30N4O3S/c1-5-15-34-26-28-25-27-18(4)22(24(31)33-17(2)3)23(30(25)29-26)20-11-13-21(14-12-20)32-16-19-9-7-6-8-10-19/h6-14,17,23H,5,15-16H2,1-4H3,(H,27,28,29)
InChIKeyQCPGVOCDUWJDTP-UHFFFAOYSA-N
XLogP5.60
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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
ethyl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806886
5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806938
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
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
propan-2-yl 2-benzylsulfanyl-7-[4-[(4-tert-butylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135793023
prop-2-enyl 2-butylsulfanyl-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694550
propan-2-yl 2-butylsulfanyl-7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694815
2-butylsulfanyl-5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694752
propan-2-yl 5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135807431
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
propan-2-yl 2-benzylsulfanyl-7-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135793015

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806897) is propan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCSc1nc2n(n1)C(c1ccc(OCc3ccccc3)cc1)C(C(=O)OC(C)C)=C(C)N2.
What is the InChIKey of propan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is QCPGVOCDUWJDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-5-15-34-26-28-25-27-18(4)22(24(31)33-17(2)3)23(30(25)29-26)20-11-13-21(14-12-20)32-16-19-9-7-6-8-10-19/h6-14,17,23H,5,15-16H2,1-4H3,(H,27,28,29).
What are the key properties of propan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
propan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 478.62 g/mol, XLogP of 5.60, 9 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-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).