2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid

C9H11N5O2S — CID 80568788

IUPAC2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(CN(C)c2nc(C(=O)O)cs2)n[nH]1
InChIInChI=1S/C9H11N5O2S/c1-5-10-7(13-12-5)3-14(2)9-11-6(4-17-9)8(15)16/h4H,3H2,1-2H3,(H,15,16)(H,10,12,13)
InChIKeyQAPAZLXDCDTUDW-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.90
Rot. Bonds4

About 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid

2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 80568788) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID80568788
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(CN(C)c2nc(C(=O)O)cs2)n[nH]1
InChIInChI=1S/C9H11N5O2S/c1-5-10-7(13-12-5)3-14(2)9-11-6(4-17-9)8(15)16/h4H,3H2,1-2H3,(H,15,16)(H,10,12,13)
InChIKeyQAPAZLXDCDTUDW-UHFFFAOYSA-N
XLogP0.90
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid (CID 80568788) is 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid is Cc1nc(CN(C)c2nc(C(=O)O)cs2)n[nH]1.
What is the InChIKey of 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QAPAZLXDCDTUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-5-10-7(13-12-5)3-14(2)9-11-6(4-17-9)8(15)16/h4H,3H2,1-2H3,(H,15,16)(H,10,12,13).
What are the key properties of 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 253.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).