N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide

C17H19N7O — CID 6496926

IUPACN-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2nc(Nc3nc(C)cc(C)n3)n[nH]2)cc1
InChIInChI=1S/C17H19N7O/c1-4-14(25)20-13-7-5-12(6-8-13)15-21-17(24-23-15)22-16-18-10(2)9-11(3)19-16/h5-9H,4H2,1-3H3,(H,20,25)(H2,18,19,21,22,23,24)
InChIKeyXQPQMEKAMOYFII-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.97
Rot. Bonds5

About N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide

N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide (PubChem CID 6496926) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide
PubChem CID6496926
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC NameN-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2nc(Nc3nc(C)cc(C)n3)n[nH]2)cc1
InChIInChI=1S/C17H19N7O/c1-4-14(25)20-13-7-5-12(6-8-13)15-21-17(24-23-15)22-16-18-10(2)9-11(3)19-16/h5-9H,4H2,1-3H3,(H,20,25)(H2,18,19,21,22,23,24)
InChIKeyXQPQMEKAMOYFII-UHFFFAOYSA-N
XLogP2.97
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]-3-phenylurea
CID 2016816
N-(4,6-dimethylpyrimidin-2-yl)-4-(propanoylamino)benzamide
CID 3254451
N-[4-[2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]propanamide
CID 4855500
N-[5-[4-(3-acetamido-1H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 44615693
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818559
N-(4-ethylphenyl)-2-[[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 22579674
N-[4-[[N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]propanamide
CID 3363508
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 108810165
N-(3,4-difluorophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818616
2-[4-[[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]acetic acid
CID 17246525
2-(4-bromophenyl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]acetamide
CID 108743598
N'-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-N-(4-fluorophenyl)butanediamide
CID 108768464

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide?
The IUPAC name of N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide (CID 6496926) is N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide is CCC(=O)Nc1ccc(-c2nc(Nc3nc(C)cc(C)n3)n[nH]2)cc1.
What is the InChIKey of N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide?
The InChIKey is XQPQMEKAMOYFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/c1-4-14(25)20-13-7-5-12(6-8-13)15-21-17(24-23-15)22-16-18-10(2)9-11(3)19-16/h5-9H,4H2,1-3H3,(H,20,25)(H2,18,19,21,22,23,24).
What are the key properties of N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide?
N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide has a molecular weight of 337.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4,6-dimethylpyrimidin-2-yl)amino]-1H-1,2,4-triazol-5-yl]phenyl]propanamide is sourced from PubChem (CID 6496926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).