2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile

C14H16N4O2 — CID 82206570

IUPAC2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile
SMILESCCc1cccc(OCc2c(CO)nnn2CC#N)c1
InChIInChI=1S/C14H16N4O2/c1-2-11-4-3-5-12(8-11)20-10-14-13(9-19)16-17-18(14)7-6-15/h3-5,8,19H,2,7,9-10H2,1H3
InChIKeyWHQGNNSKBCXJPI-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.44
Rot. Bonds6

About 2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile

2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile (PubChem CID 82206570) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile
PubChem CID82206570
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile
SMILESCCc1cccc(OCc2c(CO)nnn2CC#N)c1
InChIInChI=1S/C14H16N4O2/c1-2-11-4-3-5-12(8-11)20-10-14-13(9-19)16-17-18(14)7-6-15/h3-5,8,19H,2,7,9-10H2,1H3
InChIKeyWHQGNNSKBCXJPI-UHFFFAOYSA-N
XLogP1.44
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-[(3-methoxyphenoxy)methyl]-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210785
2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile
CID 82206393
[1-(3-methoxyphenyl)-5-(phenoxymethyl)triazol-4-yl]methanol
CID 94937701
2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206450
4-[(3-ethylphenoxy)methyl]-1-phenyltriazole
CID 70911020
[3-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanol
CID 107043786
3-[(3-ethylphenoxy)methyl]-4-methyl-1,2,5-oxadiazole
CID 64765480
[1-(3-ethylphenyl)-5-methyltriazol-4-yl]methanol
CID 94068870
1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224203
5-[(3-methoxyphenoxy)methyl]-1-(3-methylbutyl)triazole-4-carbonitrile
CID 82208348
1-[(3-ethylphenoxy)methyl]-3,5-difluorobenzene
CID 105409859
1-bromo-3-[(3-ethylphenoxy)methyl]benzene
CID 60645294

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile (CID 82206570) is 2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile is CCc1cccc(OCc2c(CO)nnn2CC#N)c1.
What is the InChIKey of 2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
The InChIKey is WHQGNNSKBCXJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-2-11-4-3-5-12(8-11)20-10-14-13(9-19)16-17-18(14)7-6-15/h3-5,8,19H,2,7,9-10H2,1H3.
What are the key properties of 2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile?
2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile has a molecular weight of 272.31 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-ethylphenoxy)methyl]-4-(hydroxymethyl)triazol-1-yl]acetonitrile is sourced from PubChem (CID 82206570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).