N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline

C14H16ClN5S — CID 114353537

IUPACN-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline
SMILESCC(C)(C)c1nnc2sc(CNc3cccc(Cl)c3)nn12
InChIInChI=1S/C14H16ClN5S/c1-14(2,3)12-17-18-13-20(12)19-11(21-13)8-16-10-6-4-5-9(15)7-10/h4-7,16H,8H2,1-3H3
InChIKeyDVLYXSVRWDBDDG-UHFFFAOYSA-N
MW321.84 g/mol
LogP3.75
Rot. Bonds3

About N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline

N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline (PubChem CID 114353537) has the molecular formula C14H16ClN5S and a molecular weight of 321.84 g/mol. Its IUPAC name is N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline
PubChem CID114353537
Molecular FormulaC14H16ClN5S
Molecular Weight321.84 g/mol
Exact Mass321.08
IUPAC NameN-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline
SMILESCC(C)(C)c1nnc2sc(CNc3cccc(Cl)c3)nn12
InChIInChI=1S/C14H16ClN5S/c1-14(2,3)12-17-18-13-20(12)19-11(21-13)8-16-10-6-4-5-9(15)7-10/h4-7,16H,8H2,1-3H3
InChIKeyDVLYXSVRWDBDDG-UHFFFAOYSA-N
XLogP3.75
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-6-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4973771
N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
CID 114353532
2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-4-chloroaniline
CID 114353430
N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]aniline
CID 114354692
3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6490936
N-[2-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]-2-methylpropan-2-amine
CID 114353365
N-(1,3-benzothiazol-2-ylmethyl)-3-chloroaniline
CID 60671297
3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62691967
3-chloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110400922
N-(3-chlorophenyl)-3-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanamide
CID 110385908
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941535
3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524731

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline?
The IUPAC name of N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline (CID 114353537) is N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline.
What is the SMILES notation for N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline?
The canonical SMILES for N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline is CC(C)(C)c1nnc2sc(CNc3cccc(Cl)c3)nn12.
What is the InChIKey of N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline?
The InChIKey is DVLYXSVRWDBDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5S/c1-14(2,3)12-17-18-13-20(12)19-11(21-13)8-16-10-6-4-5-9(15)7-10/h4-7,16H,8H2,1-3H3.
What are the key properties of N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline?
N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline has a molecular weight of 321.84 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-3-chloroaniline is sourced from PubChem (CID 114353537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).