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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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).