N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine

C14H17ClN4 — CID 61348078

IUPACN-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
SMILESCc1nc(C)n(-c2cccc(Cl)c2CNC2CC2)n1
InChIInChI=1S/C14H17ClN4/c1-9-17-10(2)19(18-9)14-5-3-4-13(15)12(14)8-16-11-6-7-11/h3-5,11,16H,6-8H2,1-2H3
InChIKeyFQYAQJNRCCJTQJ-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.79
Rot. Bonds4

About N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine

N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine (PubChem CID 61348078) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
PubChem CID61348078
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC NameN-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
SMILESCc1nc(C)n(-c2cccc(Cl)c2CNC2CC2)n1
InChIInChI=1S/C14H17ClN4/c1-9-17-10(2)19(18-9)14-5-3-4-13(15)12(14)8-16-11-6-7-11/h3-5,11,16H,6-8H2,1-2H3
InChIKeyFQYAQJNRCCJTQJ-UHFFFAOYSA-N
XLogP2.79
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine
CID 63815206
N-[(2-chloro-6-pyrrolidin-1-ylphenyl)methyl]cyclopropanamine
CID 43280283
N-[[2-chloro-6-(3-cyclopropylpyrazol-1-yl)phenyl]methyl]cyclopropanamine
CID 62489663
2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
CID 104834874
N-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43410533
N-[[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 62130836
N-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-4,6-dimethyl-3-pyridinyl]methyl]cyclopropanamine
CID 62294480
N-[(2,6-dichlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 43215915
N-[(2,6-dichlorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63454775
N-[[2-(4-bromopyrazol-1-yl)-6-chlorophenyl]methyl]cyclopropanamine
CID 54910024
N-[[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 55072882
1-[3-chloro-2-[(cyclopropylamino)methyl]phenyl]pyrrolidin-3-ol
CID 62943203

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine (CID 61348078) is N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine is Cc1nc(C)n(-c2cccc(Cl)c2CNC2CC2)n1.
What is the InChIKey of N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is FQYAQJNRCCJTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-9-17-10(2)19(18-9)14-5-3-4-13(15)12(14)8-16-11-6-7-11/h3-5,11,16H,6-8H2,1-2H3.
What are the key properties of N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine?
N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 276.77 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 61348078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).