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

C12H13ClN4O — CID 7935027

IUPACN-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESC=CCOc1ccc(Cl)cc1CNc1ncn[nH]1
InChIInChI=1S/C12H13ClN4O/c1-2-5-18-11-4-3-10(13)6-9(11)7-14-12-15-8-16-17-12/h2-4,6,8H,1,5,7H2,(H2,14,15,16,17)
InChIKeyLWXLJFVPMGQDMO-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.63
Rot. Bonds6

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

N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (PubChem CID 7935027) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
PubChem CID7935027
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC NameN-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
SMILESC=CCOc1ccc(Cl)cc1CNc1ncn[nH]1
InChIInChI=1S/C12H13ClN4O/c1-2-5-18-11-4-3-10(13)6-9(11)7-14-12-15-8-16-17-12/h2-4,6,8H,1,5,7H2,(H2,14,15,16,17)
InChIKeyLWXLJFVPMGQDMO-UHFFFAOYSA-N
XLogP2.63
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-chloro-2-ethoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 6492066
N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline
CID 126116679
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
2-[(5-chloro-2-prop-2-enoxyphenyl)methyl]oxirane
CID 177441879
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
2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 81263289
N-[(5-bromo-2-prop-2-enoxyphenyl)methyl]-3,4-dichloroaniline
CID 126201034
N-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-1H-1,2,4-triazol-5-amine
CID 17058803
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 66542664
N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 962179

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine (CID 7935027) is N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is C=CCOc1ccc(Cl)cc1CNc1ncn[nH]1.
What is the InChIKey of N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is LWXLJFVPMGQDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-2-5-18-11-4-3-10(13)6-9(11)7-14-12-15-8-16-17-12/h2-4,6,8H,1,5,7H2,(H2,14,15,16,17).
What are the key properties of N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine?
N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 264.72 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 7935027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).