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

C30H31N5O2S — CID 135793136

IUPAC2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCOc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C30H31N5O2S/c1-4-18-37-24-16-14-23(15-17-24)27-26(28(36)32-25-13-9-8-10-20(25)2)21(3)31-29-33-30(34-35(27)29)38-19-22-11-6-5-7-12-22/h5-17,27H,4,18-19H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeySHNNDGYXEHIVEC-UHFFFAOYSA-N
MW525.68 g/mol
LogP6.60
Rot. Bonds9

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

2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135793136) has the molecular formula C30H31N5O2S and a molecular weight of 525.68 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135793136
Molecular FormulaC30H31N5O2S
Molecular Weight525.68 g/mol
Exact Mass525.22
IUPAC Name2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCOc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C30H31N5O2S/c1-4-18-37-24-16-14-23(15-17-24)27-26(28(36)32-25-13-9-8-10-20(25)2)21(3)31-29-33-30(34-35(27)29)38-19-22-11-6-5-7-12-22/h5-17,27H,4,18-19H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeySHNNDGYXEHIVEC-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

2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793208
2-benzylsulfanyl-N-(2,3-dimethylphenyl)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793197
2-benzylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793800
7-(4-ethoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135656517
2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-(3-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793809
N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792663
2-benzylsulfanyl-N-(2,4-dimethylphenyl)-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793247
(7S)-2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136719775
propyl 2-benzylsulfanyl-7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792972
N-(2,3-dimethylphenyl)-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135792671
2-benzylsulfanyl-7-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135793199
(7S)-2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883158

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135793136) is 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCOc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SHNNDGYXEHIVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2S/c1-4-18-37-24-16-14-23(15-17-24)27-26(28(36)32-25-13-9-8-10-20(25)2)21(3)31-29-33-30(34-35(27)29)38-19-22-11-6-5-7-12-22/h5-17,27H,4,18-19H2,1-3H3,(H,32,36)(H,31,33,34).
What are the key properties of 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-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 2-benzylsulfanyl-5-methyl-N-(2-methylphenyl)-7-(4-propoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135793136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).