3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide

C14H19N5O2 — CID 66269308

IUPAC3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide
SMILESCc1c(NCc2cn(CCCO)nn2)cccc1C(N)=O
InChIInChI=1S/C14H19N5O2/c1-10-12(14(15)21)4-2-5-13(10)16-8-11-9-19(18-17-11)6-3-7-20/h2,4-5,9,16,20H,3,6-8H2,1H3,(H2,15,21)
InChIKeyGUSGVZKEEVAGJB-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.68
Rot. Bonds7

About 3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide

3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide (PubChem CID 66269308) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide.

Molecular Properties

Compound Name3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide
PubChem CID66269308
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide
SMILESCc1c(NCc2cn(CCCO)nn2)cccc1C(N)=O
InChIInChI=1S/C14H19N5O2/c1-10-12(14(15)21)4-2-5-13(10)16-8-11-9-19(18-17-11)6-3-7-20/h2,4-5,9,16,20H,3,6-8H2,1H3,(H2,15,21)
InChIKeyGUSGVZKEEVAGJB-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-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 107629688
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylbenzenesulfonamide
CID 66270952
4-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methylbenzamide
CID 66269874
3-[4-[(2-fluoro-5-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270055
3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2,6-dimethylphenol
CID 66268480
3-[4-[[(2-ethoxy-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol
CID 66269873
2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
3-[4-[(4-tert-butylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269664
3-[4-[(2,4-difluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66268338
3-[4-[(3-fluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270046
2-fluoro-5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzamide
CID 66268282
2-[4-[(3-methylanilino)methyl]triazol-1-yl]ethanol
CID 66270531

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide?
The IUPAC name of 3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide (CID 66269308) is 3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide.
What is the SMILES notation for 3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide?
The canonical SMILES for 3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide is Cc1c(NCc2cn(CCCO)nn2)cccc1C(N)=O.
What is the InChIKey of 3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide?
The InChIKey is GUSGVZKEEVAGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-10-12(14(15)21)4-2-5-13(10)16-8-11-9-19(18-17-11)6-3-7-20/h2,4-5,9,16,20H,3,6-8H2,1H3,(H2,15,21).
What are the key properties of 3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide?
3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-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 3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide is sourced from PubChem (CID 66269308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).