N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C24H25N5OS — CID 134028846

IUPACN-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1ccc(Sc2ccc(NC(=O)CCc3c(C)nc4ncnn4c3C)cc2)cc1C
InChIInChI=1S/C24H25N5OS/c1-15-5-8-21(13-16(15)2)31-20-9-6-19(7-10-20)28-23(30)12-11-22-17(3)27-24-25-14-26-29(24)18(22)4/h5-10,13-14H,11-12H2,1-4H3,(H,28,30)
InChIKeyZJBBNIOBTOIYHW-UHFFFAOYSA-N
MW431.57 g/mol
LogP5.08
Rot. Bonds6

About N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 134028846) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID134028846
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC NameN-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1ccc(Sc2ccc(NC(=O)CCc3c(C)nc4ncnn4c3C)cc2)cc1C
InChIInChI=1S/C24H25N5OS/c1-15-5-8-21(13-16(15)2)31-20-9-6-19(7-10-20)28-23(30)12-11-22-17(3)27-24-25-14-26-29(24)18(22)4/h5-10,13-14H,11-12H2,1-4H3,(H,28,30)
InChIKeyZJBBNIOBTOIYHW-UHFFFAOYSA-N
XLogP5.08
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.57
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-phenylphenyl)propanamide
CID 9404077
N-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]-3-methylbutanamide
CID 46541559
3-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]propanoic acid
CID 119252587
N-(4-butylphenyl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 9404148
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 47048907
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 9404851
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 4843317
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 25408831
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 9142256
1-(3,4-dimethylphenyl)-3-[4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]urea
CID 46380096
methyl 2-[[2-[4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781435
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 18287693

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 134028846) is N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1ccc(Sc2ccc(NC(=O)CCc3c(C)nc4ncnn4c3C)cc2)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is ZJBBNIOBTOIYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-15-5-8-21(13-16(15)2)31-20-9-6-19(7-10-20)28-23(30)12-11-22-17(3)27-24-25-14-26-29(24)18(22)4/h5-10,13-14H,11-12H2,1-4H3,(H,28,30).
What are the key properties of N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 431.57 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 134028846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).