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

C11H13ClN4O — CID 6492066

IUPACN-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1ccc(Cl)cc1CNc1ncn[nH]1
InChIInChI=1S/C11H13ClN4O/c1-2-17-10-4-3-9(12)5-8(10)6-13-11-14-7-15-16-11/h3-5,7H,2,6H2,1H3,(H2,13,14,15,16)
InChIKeyPLELUIQIVXYSLK-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.47
Rot. Bonds5

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

N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 6492066) has the molecular formula C11H13ClN4O and a molecular weight of 252.70 g/mol. Its IUPAC name is N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
PubChem CID6492066
Molecular FormulaC11H13ClN4O
Molecular Weight252.70 g/mol
Exact Mass252.08
IUPAC NameN-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESCCOc1ccc(Cl)cc1CNc1ncn[nH]1
InChIInChI=1S/C11H13ClN4O/c1-2-17-10-4-3-9(12)5-8(10)6-13-11-14-7-15-16-11/h3-5,7H,2,6H2,1H3,(H2,13,14,15,16)
InChIKeyPLELUIQIVXYSLK-UHFFFAOYSA-N
XLogP2.47
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 7935027
N-[(5-bromo-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 15943327
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66542563
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66540911
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 66544689
N-[[4-[(2,4-dichlorophenyl)methylamino]phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 851510
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 66544463
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 17057861
5-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-2-ethoxyaniline
CID 114842110
N-[(5-chloro-2-ethoxyphenyl)methyl]-1-phenylmethanamine
CID 4717131
2-(5-chloro-2-ethoxyphenyl)-N-methylethanamine
CID 82550128
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 66542664

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (CID 6492066) is N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is CCOc1ccc(Cl)cc1CNc1ncn[nH]1.
What is the InChIKey of N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is PLELUIQIVXYSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O/c1-2-17-10-4-3-9(12)5-8(10)6-13-11-14-7-15-16-11/h3-5,7H,2,6H2,1H3,(H2,13,14,15,16).
What are the key properties of N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 252.70 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 6492066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).