4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide

C14H19N5O2 — CID 66269874

IUPAC4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1NCc1cn(CCCO)nn1
InChIInChI=1S/C14H19N5O2/c1-10-7-11(14(15)21)3-4-13(10)16-8-12-9-19(18-17-12)5-2-6-20/h3-4,7,9,16,20H,2,5-6,8H2,1H3,(H2,15,21)
InChIKeyUSCDHELOFFJLGA-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.68
Rot. Bonds7

About 4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide

4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide (PubChem CID 66269874) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide.

Molecular Properties

Compound Name4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide
PubChem CID66269874
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1NCc1cn(CCCO)nn1
InChIInChI=1S/C14H19N5O2/c1-10-7-11(14(15)21)3-4-13(10)16-8-12-9-19(18-17-12)5-2-6-20/h3-4,7,9,16,20H,2,5-6,8H2,1H3,(H2,15,21)
InChIKeyUSCDHELOFFJLGA-UHFFFAOYSA-N
XLogP0.68
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide
CID 66269308
3-[4-[(2-fluoro-5-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270055
3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66268338
3-[4-[(4-chloro-2-fluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270446
3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 107629688
3-[4-[(2-chloro-4-iodoanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270447
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2,6-dimethylphenol
CID 66268480
3-[4-[[3-(dimethylamino)-4-methylanilino]methyl]triazol-1-yl]propan-1-ol
CID 115376820
3-[4-[(2-fluoro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270650
3-[4-[(4-bromo-2-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269125
4-[(5-hydroxy-2-pyridinyl)methylamino]-3-methylbenzamide
CID 79776352
3-[4-[(2-bromo-5-chloroanilino)methyl]triazol-1-yl]propan-1-ol
CID 81263435

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide?
The IUPAC name of 4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide (CID 66269874) is 4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide.
What is the SMILES notation for 4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide?
The canonical SMILES for 4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1NCc1cn(CCCO)nn1.
What is the InChIKey of 4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide?
The InChIKey is USCDHELOFFJLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-10-7-11(14(15)21)3-4-13(10)16-8-12-9-19(18-17-12)5-2-6-20/h3-4,7,9,16,20H,2,5-6,8H2,1H3,(H2,15,21).
What are the key properties of 4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide?
4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide has a molecular weight of 289.34 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide is sourced from PubChem (CID 66269874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).