N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine

C12H15ClN4O2 — CID 834339

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1c(Cl)cc(CNc2ncn[nH]2)cc1OC
InChIInChI=1S/C12H15ClN4O2/c1-3-19-11-9(13)4-8(5-10(11)18-2)6-14-12-15-7-16-17-12/h4-5,7H,3,6H2,1-2H3,(H2,14,15,16,17)
InChIKeyHFOYATSUFIQHQK-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.48
Rot. Bonds6

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 834339) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
PubChem CID834339
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1c(Cl)cc(CNc2ncn[nH]2)cc1OC
InChIInChI=1S/C12H15ClN4O2/c1-3-19-11-9(13)4-8(5-10(11)18-2)6-14-12-15-7-16-17-12/h4-5,7H,3,6H2,1-2H3,(H2,14,15,16,17)
InChIKeyHFOYATSUFIQHQK-UHFFFAOYSA-N
XLogP2.48
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4725765
N-{3-methoxy-4-[(3-methylbenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 834667
N-{3-chloro-4-[(4-chlorobenzyl)oxy]-5-ethoxybenzyl}-1H-tetrazol-5-amine
CID 4727668
N-(4-{[4-(benzyloxy)-3-chloro-5-methoxybenzyl]amino}benzyl)-1H-1,2,4-triazol-5-amine
CID 979426
N-tert-Butyl-2-[2-chloro-6-ethoxy-4-([1,2,4]triazol-4-ylaminomethyl)-phenoxy]-acetamide
CID 1017337
N-{3-chloro-5-methoxy-4-[(4-methylbenzyl)oxy]benzyl}-2H-tetrazol-5-amine
CID 17057707
N-{2-[(2-chlorobenzyl)oxy]-3-methoxybenzyl}-4H-1,2,4-triazol-3-amine
CID 6492060
3-N-[[2-chloro-6-(2-ethoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297736
3-N-[[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]methyl]-1H-1,2,4-triazole-3,5-diamine
CID 118297752
N-(3,4-dimethoxybenzyl)-1H-1,2,4-triazol-5-amine
CID 592204
N-[4-(benzyloxy)-3-chloro-5-methoxybenzyl]-4H-1,2,4-triazol-4-amine
CID 4727316
1-butyl-N-(3-chloro-4,5-dimethoxybenzyl)-1H-tetrazol-5-amine
CID 1817980

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (CID 834339) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is CCOc1c(Cl)cc(CNc2ncn[nH]2)cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is HFOYATSUFIQHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-3-19-11-9(13)4-8(5-10(11)18-2)6-14-12-15-7-16-17-12/h4-5,7H,3,6H2,1-2H3,(H2,14,15,16,17).
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 282.73 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 834339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).