(1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine

C16H23ClN4 — CID 97334247

IUPAC(1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine
SMILESCCn1c(C)nnc1CN[C@H](c1ccccc1Cl)C(C)C
InChIInChI=1S/C16H23ClN4/c1-5-21-12(4)19-20-15(21)10-18-16(11(2)3)13-8-6-7-9-14(13)17/h6-9,11,16,18H,5,10H2,1-4H3/t16-/m0/s1
InChIKeyFLGQQXYAFHHVBL-INIZCTEOSA-N
MW306.84 g/mol
LogP3.75
Rot. Bonds6

About (1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine

(1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine (PubChem CID 97334247) has the molecular formula C16H23ClN4 and a molecular weight of 306.84 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine
PubChem CID97334247
Molecular FormulaC16H23ClN4
Molecular Weight306.84 g/mol
Exact Mass306.16
IUPAC Name(1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine
SMILESCCn1c(C)nnc1CN[C@H](c1ccccc1Cl)C(C)C
InChIInChI=1S/C16H23ClN4/c1-5-21-12(4)19-20-15(21)10-18-16(11(2)3)13-8-6-7-9-14(13)17/h6-9,11,16,18H,5,10H2,1-4H3/t16-/m0/s1
InChIKeyFLGQQXYAFHHVBL-INIZCTEOSA-N
XLogP3.75
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

3-[(2-chlorophenyl)methyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
CID 62586442
6-[[1-(2-chlorophenyl)ethylamino]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 17535645
1-[1-(4-Chlorophenyl)propan-2-yl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 45827921
1-[(2-Chloro-6-fluorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 51084720
7-(2-Chloro-6-fluorobenzyl)-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine
CID 53193662
({5-[1-(4-chlorobenzyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
CID 70715875
({5-[1-(4-chloro-2-fluorobenzyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
CID 70717660
({5-[1-(4-chloro-3-fluorobenzyl)piperidin-4-yl]-4-ethyl-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
CID 70733754
N-[(2-chlorophenyl)methyl]-1-phenyl-2-(1,2,4-triazol-1-yl)ethanamine
CID 72146512
3-(2-Chlorophenyl)-4-(cyclopropylmethyl)-5-(2-methylpropyl)-1,2,4-triazole
CID 172438455
7-(2-Chloro-4-fluorobenzyl)-3-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-A]pyrazine
CID 53193664
1-cyclobutyl-N-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 53611139

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine (CID 97334247) is (1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine is CCn1c(C)nnc1CN[C@H](c1ccccc1Cl)C(C)C.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is FLGQQXYAFHHVBL-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23ClN4/c1-5-21-12(4)19-20-15(21)10-18-16(11(2)3)13-8-6-7-9-14(13)17/h6-9,11,16,18H,5,10H2,1-4H3/t16-/m0/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine?
(1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 306.84 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 97334247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).