(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine

C12H15ClN4 — CID 78937602

IUPAC(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCc1nc(C)n(-c2ccc([C@@H](C)N)cc2Cl)n1
InChIInChI=1S/C12H15ClN4/c1-7(14)10-4-5-12(11(13)6-10)17-9(3)15-8(2)16-17/h4-7H,14H2,1-3H3/t7-/m1/s1
InChIKeyWWCVIDAVCPQXQW-SSDOTTSWSA-N
MW250.73 g/mol
LogP2.56
Rot. Bonds2

About (1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine

(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 78937602) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID78937602
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCc1nc(C)n(-c2ccc([C@@H](C)N)cc2Cl)n1
InChIInChI=1S/C12H15ClN4/c1-7(14)10-4-5-12(11(13)6-10)17-9(3)15-8(2)16-17/h4-7H,14H2,1-3H3/t7-/m1/s1
InChIKeyWWCVIDAVCPQXQW-SSDOTTSWSA-N
XLogP2.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine
CID 61348071
1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]butan-2-amine
CID 81165652
(1R)-1-[3-chloro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine
CID 63369287
1-[2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]propan-2-amine
CID 63815206
1-(2,4-dichlorophenyl)-5-methyl-3-propan-2-yl-1,2,4-triazole
CID 123784071
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
CID 62910177
2-chloro-6-(3,5-dimethyl-1,2,4-triazol-1-yl)aniline
CID 104834874
1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-fluorophenyl]propan-2-amine
CID 63816257
1-[3-chloro-4-(3,4-dimethylpyrrolidin-1-yl)phenyl]ethanamine
CID 79188821
1-(3-chloro-4-thiomorpholin-4-ylphenyl)ethanamine
CID 62908663
(1R)-1-[3-chloro-4-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanamine
CID 104921307
1-(2-chloro-4-propan-2-ylphenyl)-3-ethyl-5-methylpyrazole
CID 160742937

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine (CID 78937602) is (1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine is Cc1nc(C)n(-c2ccc([C@@H](C)N)cc2Cl)n1.
What is the InChIKey of (1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is WWCVIDAVCPQXQW-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-7(14)10-4-5-12(11(13)6-10)17-9(3)15-8(2)16-17/h4-7H,14H2,1-3H3/t7-/m1/s1.
What are the key properties of (1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine?
(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 250.73 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 78937602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).