5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine

C13H17ClN4O — CID 112596709

IUPAC5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
SMILESCCNc1nnc(-c2cc(Cl)ccc2OC)n1CC
InChIInChI=1S/C13H17ClN4O/c1-4-15-13-17-16-12(18(13)5-2)10-8-9(14)6-7-11(10)19-3/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyGFMMEXZCIHVMSO-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.06
Rot. Bonds5

About 5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine

5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine (PubChem CID 112596709) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
PubChem CID112596709
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
SMILESCCNc1nnc(-c2cc(Cl)ccc2OC)n1CC
InChIInChI=1S/C13H17ClN4O/c1-4-15-13-17-16-12(18(13)5-2)10-8-9(14)6-7-11(10)19-3/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyGFMMEXZCIHVMSO-UHFFFAOYSA-N
XLogP3.06
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,4-diethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-amine
CID 112596812
5-(2-amino-3,5-dichlorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597405
5-(2-chloro-4-methylphenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 106860889
5-(2-chloro-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112596918
3-[(4-bromophenyl)methylsulfanyl]-5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19731565
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17267002
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19731659
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 8708272
5-(2,4-dibromophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 107938614
N,4-diethyl-5-naphthalen-1-yl-1,2,4-triazol-3-amine
CID 115945502
2-[[5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 92645336
5-(3-amino-4-fluorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597491

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine (CID 112596709) is 5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine is CCNc1nnc(-c2cc(Cl)ccc2OC)n1CC.
What is the InChIKey of 5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
The InChIKey is GFMMEXZCIHVMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-4-15-13-17-16-12(18(13)5-2)10-8-9(14)6-7-11(10)19-3/h6-8H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine?
5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine has a molecular weight of 280.76 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxyphenyl)-N,4-diethyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 112596709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).