2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H29N5OS — CID 135660190

IUPAC2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2n(n1)C(c1ccc(C(C)C)cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
InChIInChI=1S/C25H29N5OS/c1-6-32-25-28-24-26-17(5)21(23(31)27-20-9-7-8-16(4)14-20)22(30(24)29-25)19-12-10-18(11-13-19)15(2)3/h7-15,22H,6H2,1-5H3,(H,27,31)(H,26,28,29)
InChIKeyZMDXRGDQMCUUIM-UHFFFAOYSA-N
MW447.61 g/mol
LogP5.75
Rot. Bonds6

About 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660190) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135660190
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCSc1nc2n(n1)C(c1ccc(C(C)C)cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
InChIInChI=1S/C25H29N5OS/c1-6-32-25-28-24-26-17(5)21(23(31)27-20-9-7-8-16(4)14-20)22(30(24)29-25)19-12-10-18(11-13-19)15(2)3/h7-15,22H,6H2,1-5H3,(H,27,31)(H,26,28,29)
InChIKeyZMDXRGDQMCUUIM-UHFFFAOYSA-N
XLogP5.75
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2,6-dichlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660034
7-(2-chlorophenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660019
2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660751
7-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662427
2-butylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135659989
2-ethylsulfanyl-7-(2-methoxyphenyl)-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662576
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135790640
7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660571
2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662397
7-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135661048
2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-(3-methylphenyl)-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135663301
(7S)-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-methyl-N-phenyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136914732

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660190) is 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1ccc(C(C)C)cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.
What is the InChIKey of 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZMDXRGDQMCUUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-6-32-25-28-24-26-17(5)21(23(31)27-20-9-7-8-16(4)14-20)22(30(24)29-25)19-12-10-18(11-13-19)15(2)3/h7-15,22H,6H2,1-5H3,(H,27,31)(H,26,28,29).
What are the key properties of 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 447.61 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).