1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine

C16H20ClN5S — CID 4897038

IUPAC1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nnc2n1N=C(c1ccc(Cl)c(C)c1)CS2
InChIInChI=1S/C16H20ClN5S/c1-4-9(2)14(18)15-19-20-16-22(15)21-13(8-23-16)11-5-6-12(17)10(3)7-11/h5-7,9,14H,4,8,18H2,1-3H3
InChIKeyIKIYQBYPKILCDN-UHFFFAOYSA-N
MW349.89 g/mol
LogP3.64
Rot. Bonds4

About 1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine

1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine (PubChem CID 4897038) has the molecular formula C16H20ClN5S and a molecular weight of 349.89 g/mol. Its IUPAC name is 1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine
PubChem CID4897038
Molecular FormulaC16H20ClN5S
Molecular Weight349.89 g/mol
Exact Mass349.11
IUPAC Name1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine
SMILESCCC(C)C(N)c1nnc2n1N=C(c1ccc(Cl)c(C)c1)CS2
InChIInChI=1S/C16H20ClN5S/c1-4-9(2)14(18)15-19-20-16-22(15)21-13(8-23-16)11-5-6-12(17)10(3)7-11/h5-7,9,14H,4,8,18H2,1-3H3
InChIKeyIKIYQBYPKILCDN-UHFFFAOYSA-N
XLogP3.64
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45135371
6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1402213
3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520520
5-[3-(4-chloro-2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2-methylaniline
CID 59665084
6-(3-chloro-4-ethoxyphenyl)-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588379
3-butyl-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 11507508
(1S)-1-[6-(4-chloro-3-methylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine
CID 2040137
6-(3-chlorophenyl)-3-(4-chlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4308361
3-(4-chloro-3-methylphenyl)-2H-1,4-benzothiazine
CID 2798224
(1S)-1-(3,4-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171220910
3-(5-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 59665096

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine?
The IUPAC name of 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) is 1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine.
What is the SMILES notation for 1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine?
The canonical SMILES for 1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine is CCC(C)C(N)c1nnc2n1N=C(c1ccc(Cl)c(C)c1)CS2.
What is the InChIKey of 1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine?
The InChIKey is IKIYQBYPKILCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5S/c1-4-9(2)14(18)15-19-20-16-22(15)21-13(8-23-16)11-5-6-12(17)10(3)7-11/h5-7,9,14H,4,8,18H2,1-3H3.
What are the key properties of 1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine?
1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine has a molecular weight of 349.89 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine is sourced from PubChem (CID 4897038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).