5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H31N5O2S — CID 135807765

IUPAC5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCSc1nc2n(n1)C(c1ccccc1OCc1ccccc1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
InChIInChI=1S/C30H31N5O2S/c1-4-18-38-30-33-29-31-21(3)26(28(36)32-23-16-14-20(2)15-17-23)27(35(29)34-30)24-12-8-9-13-25(24)37-19-22-10-6-5-7-11-22/h5-17,27H,4,18-19H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyDXOOZFIPOWVPDB-UHFFFAOYSA-N
MW525.68 g/mol
LogP6.60
Rot. Bonds9

About 5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135807765) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is 5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135807765
Molecular FormulaC30H31N5O2S
Molecular Weight525.68 g/mol
Exact Mass525.22
IUPAC Name5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCSc1nc2n(n1)C(c1ccccc1OCc1ccccc1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
InChIInChI=1S/C30H31N5O2S/c1-4-18-38-30-33-29-31-21(3)26(28(36)32-23-16-14-20(2)15-17-23)27(35(29)34-30)24-12-8-9-13-25(24)37-19-22-10-6-5-7-11-22/h5-17,27H,4,18-19H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyDXOOZFIPOWVPDB-UHFFFAOYSA-N
XLogP6.60
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.68
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-N-(4-methylphenyl)-7-[2-[(2-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807769
5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807434
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
methyl 2-butylsulfanyl-5-methyl-7-(2-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694463
7-(2-ethoxyphenyl)-5-methyl-N-(3-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660261
5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806938
7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-N-(4-methylphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807653
2-butylsulfanyl-5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694194
N-(2,4-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807323
propan-2-yl 2-butylsulfanyl-5-methyl-7-[2-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135694648
2-butylsulfanyl-7-(2-fluorophenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694020
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 5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135807765) is 5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1ccccc1OCc1ccccc1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2.
What is the InChIKey of 5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is DXOOZFIPOWVPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-4-18-38-30-33-29-31-21(3)26(28(36)32-23-16-14-20(2)15-17-23)27(35(29)34-30)24-12-8-9-13-25(24)37-19-22-10-6-5-7-11-22/h5-17,27H,4,18-19H2,1-3H3,(H,32,36)(H,31,33,34).
What are the key properties of 5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 525.68 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-methylphenyl)-7-(2-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135807765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).