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

C14H17N5O2 — CID 107466645

IUPAC2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1cn(CCCO)nn1
InChIInChI=1S/C14H17N5O2/c1-21-13-5-2-4-11(8-15)14(13)16-9-12-10-19(18-17-12)6-3-7-20/h2,4-5,10,16,20H,3,6-7,9H2,1H3
InChIKeyYVBUGQMMXPNVFU-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.15
Rot. Bonds7

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

2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile (PubChem CID 107466645) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile
PubChem CID107466645
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1cn(CCCO)nn1
InChIInChI=1S/C14H17N5O2/c1-21-13-5-2-4-11(8-15)14(13)16-9-12-10-19(18-17-12)6-3-7-20/h2,4-5,10,16,20H,3,6-7,9H2,1H3
InChIKeyYVBUGQMMXPNVFU-UHFFFAOYSA-N
XLogP1.15
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81389472
3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol
CID 82857842
3-[[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]methyl]benzonitrile
CID 66268935
3-[4-[(2-fluoro-6-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 81306208
3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 107629688
2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile
CID 107467521
3-[4-[(4-tert-butylanilino)methyl]triazol-1-yl]propan-1-ol
CID 66269664
3-[4-[(3-fluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270046
3-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)amino]methyl]triazol-1-yl]propan-1-ol
CID 66270247
2-[4-[(2-methoxy-5-methylanilino)methyl]triazol-1-yl]ethanol
CID 66269585
2-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-methoxybenzonitrile
CID 107467076
3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide
CID 66269308

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile?
The IUPAC name of 2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile (CID 107466645) is 2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile is COc1cccc(C#N)c1NCc1cn(CCCO)nn1.
What is the InChIKey of 2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile?
The InChIKey is YVBUGQMMXPNVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-21-13-5-2-4-11(8-15)14(13)16-9-12-10-19(18-17-12)6-3-7-20/h2,4-5,10,16,20H,3,6-7,9H2,1H3.
What are the key properties of 2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile?
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile has a molecular weight of 287.32 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 107466645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).