N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine

C10H9Cl3N4 — CID 93396129

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine
SMILESClc1ccc(Cl)c(CNCc2ncn[nH]2)c1Cl
InChIInChI=1S/C10H9Cl3N4/c11-7-1-2-8(12)10(13)6(7)3-14-4-9-15-5-16-17-9/h1-2,5,14H,3-4H2,(H,15,16,17)
InChIKeyQWFXZSLZRLMEFG-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.05
Rot. Bonds4

About N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine

N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine (PubChem CID 93396129) has the molecular formula C10H9Cl3N4 and a molecular weight of 291.57 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine
PubChem CID93396129
Molecular FormulaC10H9Cl3N4
Molecular Weight291.57 g/mol
Exact Mass289.99
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine
SMILESClc1ccc(Cl)c(CNCc2ncn[nH]2)c1Cl
InChIInChI=1S/C10H9Cl3N4/c11-7-1-2-8(12)10(13)6(7)3-14-4-9-15-5-16-17-9/h1-2,5,14H,3-4H2,(H,15,16,17)
InChIKeyQWFXZSLZRLMEFG-UHFFFAOYSA-N
XLogP3.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]pyridin-3-ol
CID 79783648
1-(furan-3-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 63204693
N,N-dimethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
CID 54884726
1-(5-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60978892
4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]benzoic acid
CID 65347630
1-(3-methylthiophen-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60977816
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 60979174
N-(1H-1,2,4-triazol-5-ylmethyl)butan-1-amine
CID 60978735
N,N-diethyl-4-[(1H-1,2,4-triazol-5-ylmethylamino)methyl]aniline
CID 54885355
1-(5-methyl-1H-imidazol-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 62743221
2,2-difluoro-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 115405634
1-(2-ethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 54884867

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine (CID 93396129) is N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine is Clc1ccc(Cl)c(CNCc2ncn[nH]2)c1Cl.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine?
The InChIKey is QWFXZSLZRLMEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl3N4/c11-7-1-2-8(12)10(13)6(7)3-14-4-9-15-5-16-17-9/h1-2,5,14H,3-4H2,(H,15,16,17).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine?
N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine has a molecular weight of 291.57 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)-1-(2,3,6-trichlorophenyl)methanamine is sourced from PubChem (CID 93396129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).