3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol

C12H14ClN3O3 — CID 82210298

IUPAC3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol
SMILESOCc1nnn(CC(O)CO)c1-c1cccc(Cl)c1
InChIInChI=1S/C12H14ClN3O3/c13-9-3-1-2-8(4-9)12-11(7-18)14-15-16(12)5-10(19)6-17/h1-4,10,17-19H,5-7H2
InChIKeyFKDWZGWOEUDPFC-UHFFFAOYSA-N
MW283.71 g/mol
LogP0.44
Rot. Bonds5

About 3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol

3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol (PubChem CID 82210298) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol
PubChem CID82210298
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol
SMILESOCc1nnn(CC(O)CO)c1-c1cccc(Cl)c1
InChIInChI=1S/C12H14ClN3O3/c13-9-3-1-2-8(4-9)12-11(7-18)14-15-16(12)5-10(19)6-17/h1-4,10,17-19H,5-7H2
InChIKeyFKDWZGWOEUDPFC-UHFFFAOYSA-N
XLogP0.44
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3-chlorophenyl)-1-(2-methylprop-2-enyl)triazol-4-yl]methanol
CID 82210758
2-[4-(aminomethyl)-5-(3-chlorophenyl)triazol-1-yl]ethanol
CID 82210126
[1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]methanol
CID 94943378
[5-(3,4-dichlorophenyl)-1-(2-methylpropyl)triazol-4-yl]methanol
CID 82208626
3-[4-(aminomethyl)-5-pyridin-4-yltriazol-1-yl]propane-1,2-diol
CID 82210377
3-[4-(hydroxymethyl)-5-(2-methoxyphenyl)triazol-1-yl]propane-1,2-diol
CID 82210264
[5-(3-methoxyphenyl)-1-(2-methylpropyl)triazol-4-yl]methanol
CID 82208617
3-[4-(aminomethyl)-5-(3,4-dimethylphenyl)triazol-1-yl]propane-1,2-diol
CID 82210363
2-[5-(3-bromophenyl)-4-(hydroxymethyl)triazol-1-yl]acetonitrile
CID 82206450
[5-(3-chlorophenyl)-1-(3-methylphenyl)triazol-4-yl]methanol
CID 56769387
[5-(3-chlorophenyl)-1-(2-ethylphenyl)triazol-4-yl]methanol
CID 94935756
[5-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 56769403

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol?
The IUPAC name of 3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol (CID 82210298) is 3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol is OCc1nnn(CC(O)CO)c1-c1cccc(Cl)c1.
What is the InChIKey of 3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol?
The InChIKey is FKDWZGWOEUDPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c13-9-3-1-2-8(4-9)12-11(7-18)14-15-16(12)5-10(19)6-17/h1-4,10,17-19H,5-7H2.
What are the key properties of 3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol?
3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol has a molecular weight of 283.71 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)-4-(hydroxymethyl)triazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 82210298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).