N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H29N5O3S — CID 135656508

IUPACN,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3nc(SCC(C)C)nn3C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H29N5O3S/c1-15(2)14-34-25-28-24-26-16(3)21(23(31)27-18-8-12-20(33-5)13-9-18)22(30(24)29-25)17-6-10-19(32-4)11-7-17/h6-13,15,22H,14H2,1-5H3,(H,27,31)(H,26,28,29)
InChIKeyAAYJBUKJMDIPTL-UHFFFAOYSA-N
MW479.61 g/mol
LogP4.97
Rot. Bonds8

About N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135656508) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135656508
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC NameN,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3nc(SCC(C)C)nn3C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H29N5O3S/c1-15(2)14-34-25-28-24-26-16(3)21(23(31)27-18-8-12-20(33-5)13-9-18)22(30(24)29-25)17-6-10-19(32-4)11-7-17/h6-13,15,22H,14H2,1-5H3,(H,27,31)(H,26,28,29)
InChIKeyAAYJBUKJMDIPTL-UHFFFAOYSA-N
XLogP4.97
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(4-methoxyphenyl)-5-methyl-N-phenyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806937
5-methyl-N-(4-methylphenyl)-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807751
7-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135633778
(7R)-N,7-bis(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136865110
(7R)-7-(4-bromophenyl)-N-(4-methoxyphenyl)-5-methyl-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136865098
5-methyl-N-phenyl-7-(4-propan-2-yloxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135807145
(7R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136720217
2-butylsulfanyl-7-(4-ethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135694046
(7S)-7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136768232
7-(4-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135706355
N,7-bis(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3449443
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 N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135656508) is N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3nc(SCC(C)C)nn3C2c2ccc(OC)cc2)cc1.
What is the InChIKey of N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is AAYJBUKJMDIPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-15(2)14-34-25-28-24-26-16(3)21(23(31)27-18-8-12-20(33-5)13-9-18)22(30(24)29-25)17-6-10-19(32-4)11-7-17/h6-13,15,22H,14H2,1-5H3,(H,27,31)(H,26,28,29).
What are the key properties of N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 479.61 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,7-bis(4-methoxyphenyl)-5-methyl-2-(2-methylpropylsulfanyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135656508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).