methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

C26H29N5O3S — CID 135662854

IUPACmethyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCCCSc1nc2n(n1)C(c1ccc(C(=O)OC)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
InChIInChI=1S/C26H29N5O3S/c1-6-14-35-26-29-25-27-17(4)21(23(32)28-20-9-7-8-15(2)16(20)3)22(31(25)30-26)18-10-12-19(13-11-18)24(33)34-5/h7-13,22H,6,14H2,1-5H3,(H,28,32)(H,27,29,30)
InChIKeyAPXCIADMKVEBNM-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.11
Rot. Bonds7

About methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate

methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 135662854) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
PubChem CID135662854
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Namemethyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
SMILESCCCSc1nc2n(n1)C(c1ccc(C(=O)OC)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2
InChIInChI=1S/C26H29N5O3S/c1-6-14-35-26-29-25-27-17(4)21(23(32)28-20-9-7-8-15(2)16(20)3)22(31(25)30-26)18-10-12-19(13-11-18)24(33)34-5/h7-13,22H,6,14H2,1-5H3,(H,28,32)(H,27,29,30)
InChIKeyAPXCIADMKVEBNM-UHFFFAOYSA-N
XLogP5.11
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135659993
2-butylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135659992
7-(3-bromo-4-hydroxyphenyl)-N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660279
N-(2,3-dimethylphenyl)-5-methyl-7-(3-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662564
2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660191
7-(4-tert-butylphenyl)-2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660796
N-(2,3-dimethylphenyl)-7-(3-ethoxy-4-hydroxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661799
N-(2,3-dimethylphenyl)-5-methyl-2-propylsulfanyl-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660206
N-(2,3-dimethylphenyl)-7-(4-methoxy-3-nitrophenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662824
methyl 4-[2-butylsulfanyl-6-[(2-ethoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135662856
N-(2,3-dimethylphenyl)-7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660900
methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135662845

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The IUPAC name of methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 135662854) is methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate.
What is the SMILES notation for methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The canonical SMILES for methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is CCCSc1nc2n(n1)C(c1ccc(C(=O)OC)cc1)C(C(=O)Nc1cccc(C)c1C)=C(C)N2.
What is the InChIKey of methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
The InChIKey is APXCIADMKVEBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-6-14-35-26-29-25-27-17(4)21(23(32)28-20-9-7-8-15(2)16(20)3)22(31(25)30-26)18-10-12-19(13-11-18)24(33)34-5/h7-13,22H,6,14H2,1-5H3,(H,28,32)(H,27,29,30).
What are the key properties of methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate?
methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 491.62 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 135662854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).