1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol

C14H15ClN6O2 — CID 70514961

IUPAC1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol
SMILESOC(COc1ccc(Cl)cc1)(Cc1ncn[nH]1)Cc1ncn[nH]1
InChIInChI=1S/C14H15ClN6O2/c15-10-1-3-11(4-2-10)23-7-14(22,5-12-16-8-18-20-12)6-13-17-9-19-21-13/h1-4,8-9,22H,5-7H2,(H,16,18,20)(H,17,19,21)
InChIKeyQCFIAPCUURZTIP-UHFFFAOYSA-N
MW334.77 g/mol
LogP1.17
Rot. Bonds7

About 1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol

1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol (PubChem CID 70514961) has the molecular formula C14H15ClN6O2 and a molecular weight of 334.77 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol
PubChem CID70514961
Molecular FormulaC14H15ClN6O2
Molecular Weight334.77 g/mol
Exact Mass334.09
IUPAC Name1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol
SMILESOC(COc1ccc(Cl)cc1)(Cc1ncn[nH]1)Cc1ncn[nH]1
InChIInChI=1S/C14H15ClN6O2/c15-10-1-3-11(4-2-10)23-7-14(22,5-12-16-8-18-20-12)6-13-17-9-19-21-13/h1-4,8-9,22H,5-7H2,(H,16,18,20)(H,17,19,21)
InChIKeyQCFIAPCUURZTIP-UHFFFAOYSA-N
XLogP1.17
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.77
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol (CID 70514961) is 1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol is OC(COc1ccc(Cl)cc1)(Cc1ncn[nH]1)Cc1ncn[nH]1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol?
The InChIKey is QCFIAPCUURZTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O2/c15-10-1-3-11(4-2-10)23-7-14(22,5-12-16-8-18-20-12)6-13-17-9-19-21-13/h1-4,8-9,22H,5-7H2,(H,16,18,20)(H,17,19,21).
What are the key properties of 1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol?
1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol has a molecular weight of 334.77 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)propan-2-ol is sourced from PubChem (CID 70514961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).