1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole

C16H22ClN3O — CID 54443652

IUPAC1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole
SMILESCCCCC(CCn1cncn1)c1cc(Cl)ccc1OC
InChIInChI=1S/C16H22ClN3O/c1-3-4-5-13(8-9-20-12-18-11-19-20)15-10-14(17)6-7-16(15)21-2/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyWPXNYGRTVRCOMM-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.30
Rot. Bonds8

About 1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole

1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole (PubChem CID 54443652) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole
PubChem CID54443652
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole
SMILESCCCCC(CCn1cncn1)c1cc(Cl)ccc1OC
InChIInChI=1S/C16H22ClN3O/c1-3-4-5-13(8-9-20-12-18-11-19-20)15-10-14(17)6-7-16(15)21-2/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyWPXNYGRTVRCOMM-UHFFFAOYSA-N
XLogP4.30
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230935
(2R)-N-[(1R)-1-(5-chloro-2-methoxyphenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230936
1-[(3R)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole
CID 25170664
2-(1-bromononyl)-4-chloro-1-methoxybenzene
CID 104546445
2-(1-bromobutyl)-4-chloro-1-methoxybenzene
CID 104546547
1-[3-(2,4-dichlorophenyl)-6-[4-(2,4-dichlorophenyl)-1,1,2,2-tetrafluoro-6-(1,2,4-triazol-1-yl)hexoxy]-5,5,6,6-tetrafluorohexyl]-1,2,4-triazole
CID 23213337
2-(5-chloro-2-methoxyphenyl)propane-1,3-diol
CID 82113852
1-[(1R)-1-(5-chloro-2-methoxyphenyl)pentyl]piperazine
CID 171308385
N-[4-(1,2,4-triazol-1-yl)butan-2-yl]hexan-2-amine
CID 115726756
3-[butyl(ethyl)amino]-1-(5-chloro-2-methoxyphenyl)propan-1-ol
CID 82073915
1-(5-chloro-2-methoxyphenyl)-2-ethyl-N-propylhexan-1-amine
CID 104546055
4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene
CID 104546269

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole?
The IUPAC name of 1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole (CID 54443652) is 1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole is CCCCC(CCn1cncn1)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole?
The InChIKey is WPXNYGRTVRCOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-3-4-5-13(8-9-20-12-18-11-19-20)15-10-14(17)6-7-16(15)21-2/h6-7,10-13H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole?
1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole has a molecular weight of 307.82 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-2-methoxyphenyl)heptyl]-1,2,4-triazole is sourced from PubChem (CID 54443652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).