5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine

C9H12BrN5S — CID 112549988

IUPAC5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCc1nn(C)cc1CNc1nnc(Br)s1
InChIInChI=1S/C9H12BrN5S/c1-3-7-6(5-15(2)14-7)4-11-9-13-12-8(10)16-9/h5H,3-4H2,1-2H3,(H,11,13)
InChIKeyNGIPAUBTUZNDFF-UHFFFAOYSA-N
MW302.20 g/mol
LogP2.21
Rot. Bonds4

About 5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine

5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 112549988) has the molecular formula C9H12BrN5S and a molecular weight of 302.20 g/mol. Its IUPAC name is 5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID112549988
Molecular FormulaC9H12BrN5S
Molecular Weight302.20 g/mol
Exact Mass301.00
IUPAC Name5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCc1nn(C)cc1CNc1nnc(Br)s1
InChIInChI=1S/C9H12BrN5S/c1-3-7-6(5-15(2)14-7)4-11-9-13-12-8(10)16-9/h5H,3-4H2,1-2H3,(H,11,13)
InChIKeyNGIPAUBTUZNDFF-UHFFFAOYSA-N
XLogP2.21
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 112671804
2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668796
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3,5-dimethylaniline
CID 112549337
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]thiophen-3-amine
CID 112669078
2-[2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 112672169
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylpyridazin-3-amine
CID 106549913
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine
CID 112549960
2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668885
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpentan-3-amine
CID 115885710
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N'-(2-methylpropyl)propane-1,3-diamine
CID 102810436
6-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 104599955
4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 107788039

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine (CID 112549988) is 5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine is CCc1nn(C)cc1CNc1nnc(Br)s1.
What is the InChIKey of 5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is NGIPAUBTUZNDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5S/c1-3-7-6(5-15(2)14-7)4-11-9-13-12-8(10)16-9/h5H,3-4H2,1-2H3,(H,11,13).
What are the key properties of 5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine?
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 302.20 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 112549988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).