(1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine

C13H14ClN5S — CID 2040137

IUPAC(1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine
SMILESCc1cc(C2=CSc3nnc([C@H](C)N)n3N2)ccc1Cl
InChIInChI=1S/C13H14ClN5S/c1-7-5-9(3-4-10(7)14)11-6-20-13-17-16-12(8(2)15)19(13)18-11/h3-6,8,18H,15H2,1-2H3/t8-/m0/s1
InChIKeyABWCLOQFSPQEAQ-QMMMGPOBSA-N
MW307.81 g/mol
LogP2.91
Rot. Bonds2

About (1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine

(1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine (PubChem CID 2040137) has the molecular formula C13H14ClN5S and a molecular weight of 307.81 g/mol. Its IUPAC name is (1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine
PubChem CID2040137
Molecular FormulaC13H14ClN5S
Molecular Weight307.81 g/mol
Exact Mass307.07
IUPAC Name(1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine
SMILESCc1cc(C2=CSc3nnc([C@H](C)N)n3N2)ccc1Cl
InChIInChI=1S/C13H14ClN5S/c1-7-5-9(3-4-10(7)14)11-6-20-13-17-16-12(8(2)15)19(13)18-11/h3-6,8,18H,15H2,1-2H3/t8-/m0/s1
InChIKeyABWCLOQFSPQEAQ-QMMMGPOBSA-N
XLogP2.91
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3469744
1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine
CID 4897038
3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5056837
2-bromo-4-(4-chloro-3-methylphenyl)-5-propan-2-yl-1,3-thiazole
CID 167558473
3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113397407
2-[5-(4-chloro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82360112
1-(8-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 83866519
5-(3,4-dichlorophenyl)-3-propan-2-yl-1,2-oxazole
CID 71198283
tert-butyl N-[1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropyl]carbamate
CID 4886045
1-[1-(4-chloro-3-fluorophenyl)tetrazol-5-yl]ethanamine
CID 103086014
5-(4-chloro-3-methylphenyl)-1-[1-(3,4-dichlorophenyl)ethyl]pyrazole-3-carboxylic acid
CID 67566661
1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 83870127

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine?
The IUPAC name of (1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine (CID 2040137) is (1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine.
What is the SMILES notation for (1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine?
The canonical SMILES for (1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine is Cc1cc(C2=CSc3nnc([C@H](C)N)n3N2)ccc1Cl.
What is the InChIKey of (1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine?
The InChIKey is ABWCLOQFSPQEAQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14ClN5S/c1-7-5-9(3-4-10(7)14)11-6-20-13-17-16-12(8(2)15)19(13)18-11/h3-6,8,18H,15H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine?
(1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine has a molecular weight of 307.81 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine is sourced from PubChem (CID 2040137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).