1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol

C16H18Cl2N6O2 — CID 57008011

IUPAC1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
SMILESCC(C)(c1ncn[nH]1)C(O)(COc1ccc(Cl)c(Cl)c1)Cc1ncn[nH]1
InChIInChI=1S/C16H18Cl2N6O2/c1-15(2,14-20-9-22-24-14)16(25,6-13-19-8-21-23-13)7-26-10-3-4-11(17)12(18)5-10/h3-5,8-9,25H,6-7H2,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyGMSYZMTWZRKPFE-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.56
Rot. Bonds7

About 1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol

1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol (PubChem CID 57008011) has the molecular formula C16H18Cl2N6O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol.

Molecular Properties

Compound Name1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
PubChem CID57008011
Molecular FormulaC16H18Cl2N6O2
Molecular Weight397.27 g/mol
Exact Mass396.09
IUPAC Name1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol
SMILESCC(C)(c1ncn[nH]1)C(O)(COc1ccc(Cl)c(Cl)c1)Cc1ncn[nH]1
InChIInChI=1S/C16H18Cl2N6O2/c1-15(2,14-20-9-22-24-14)16(25,6-13-19-8-21-23-13)7-26-10-3-4-11(17)12(18)5-10/h3-5,8-9,25H,6-7H2,1-2H3,(H,19,21,23)(H,20,22,24)
InChIKeyGMSYZMTWZRKPFE-UHFFFAOYSA-N
XLogP2.56
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol?
The IUPAC name of 1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol (CID 57008011) is 1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol.
What is the SMILES notation for 1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol?
The canonical SMILES for 1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol is CC(C)(c1ncn[nH]1)C(O)(COc1ccc(Cl)c(Cl)c1)Cc1ncn[nH]1.
What is the InChIKey of 1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol?
The InChIKey is GMSYZMTWZRKPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N6O2/c1-15(2,14-20-9-22-24-14)16(25,6-13-19-8-21-23-13)7-26-10-3-4-11(17)12(18)5-10/h3-5,8-9,25H,6-7H2,1-2H3,(H,19,21,23)(H,20,22,24).
What are the key properties of 1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol?
1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol has a molecular weight of 397.27 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenoxy)-3-methyl-3-(1H-1,2,4-triazol-5-yl)-2-(1H-1,2,4-triazol-5-ylmethyl)butan-2-ol is sourced from PubChem (CID 57008011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).