N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine

C15H18Cl2N4 — CID 131908331

IUPACN-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine
SMILESCCn1nc(Cc2c(Cl)cccc2Cl)nc1CNC1CC1
InChIInChI=1S/C15H18Cl2N4/c1-2-21-15(9-18-10-6-7-10)19-14(20-21)8-11-12(16)4-3-5-13(11)17/h3-5,10,18H,2,6-9H2,1H3
InChIKeyBEGFYZJWCPGIBD-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.45
Rot. Bonds6

About N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine

N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine (PubChem CID 131908331) has the molecular formula C15H18Cl2N4 and a molecular weight of 325.24 g/mol. Its IUPAC name is N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine
PubChem CID131908331
Molecular FormulaC15H18Cl2N4
Molecular Weight325.24 g/mol
Exact Mass324.09
IUPAC NameN-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine
SMILESCCn1nc(Cc2c(Cl)cccc2Cl)nc1CNC1CC1
InChIInChI=1S/C15H18Cl2N4/c1-2-21-15(9-18-10-6-7-10)19-14(20-21)8-11-12(16)4-3-5-13(11)17/h3-5,10,18H,2,6-9H2,1H3
InChIKeyBEGFYZJWCPGIBD-UHFFFAOYSA-N
XLogP3.45
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chlorophenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586442
1-[1-(4-Chlorophenyl)propan-2-yl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 45827921
1-[1-(3-Chlorophenyl)propan-2-yl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 75374777
1-(3-chlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]cyclopropan-1-amine
CID 75471776
(1S)-1-(2-chloro-4-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97323162
(1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine
CID 97334247
(1S)-1-(2-chloro-6-fluorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 97794631
2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 100707472
(1R)-1-(2,4-dichlorophenyl)-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 121588732
1-(2-chloro-4-fluorophenyl)-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]propan-2-amine
CID 126818968
1-(2-chlorobenzyl)-3-methyl-5-(1-methylcyclopropyl)-1H-1,2,4-triazole
CID 131889464
rac-(1S,3R)-3-[3-(2,6-dichlorobenzyl)-1H-1,2,4-triazol-5-yl]cyclohexanamine
CID 131915218

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine (CID 131908331) is N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine is CCn1nc(Cc2c(Cl)cccc2Cl)nc1CNC1CC1.
What is the InChIKey of N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The InChIKey is BEGFYZJWCPGIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4/c1-2-21-15(9-18-10-6-7-10)19-14(20-21)8-11-12(16)4-3-5-13(11)17/h3-5,10,18H,2,6-9H2,1H3.
What are the key properties of N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine has a molecular weight of 325.24 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 131908331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).