3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide

C8H8ClN7O2 — CID 114052912

IUPAC3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc(Cl)nc(NC(=O)c2nc(N)n[nH]2)n1
InChIInChI=1S/C8H8ClN7O2/c1-18-4-2-3(9)11-8(12-4)14-6(17)5-13-7(10)16-15-5/h2H,1H3,(H3,10,13,15,16)(H,11,12,14,17)
InChIKeyILICESKVYWRAFO-UHFFFAOYSA-N
MW269.65 g/mol
LogP0.09
Rot. Bonds3

About 3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 114052912) has the molecular formula C8H8ClN7O2 and a molecular weight of 269.65 g/mol. Its IUPAC name is 3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID114052912
Molecular FormulaC8H8ClN7O2
Molecular Weight269.65 g/mol
Exact Mass269.04
IUPAC Name3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide
SMILESCOc1cc(Cl)nc(NC(=O)c2nc(N)n[nH]2)n1
InChIInChI=1S/C8H8ClN7O2/c1-18-4-2-3(9)11-8(12-4)14-6(17)5-13-7(10)16-15-5/h2H,1H3,(H3,10,13,15,16)(H,11,12,14,17)
InChIKeyILICESKVYWRAFO-UHFFFAOYSA-N
XLogP0.09
TPSA131.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-6-methoxypyrimidin-2-yl)-3-methylthiophene-2-carboxamide
CID 114053499
4,5-dichloro-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-pyrrole-2-carboxamide
CID 114053534
4-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]-5-chloro-2-methoxybenzoic acid
CID 62792658
3-amino-N-methoxy-1H-1,2,4-triazole-5-carboxamide
CID 64974852
3-amino-N-(3,5-dichloro-4-hydroxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 107680298
3-amino-N-(2,4-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807152
N-(4-chloro-6-methoxypyrimidin-2-yl)-2-fluorobenzamide
CID 114052810
N-(4-chloro-6-methoxypyrimidin-2-yl)-3-methylbenzamide
CID 114053555
3-amino-N-[5-chloro-2-(dimethylamino)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807916
3-amino-N-(1,2,4-triazin-3-yl)-1H-1,2,4-triazole-5-carboxamide
CID 114387840
3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-2-methoxypropanamide
CID 106114275
2-amino-5-chloro-N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 107624336

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide (CID 114052912) is 3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide is COc1cc(Cl)nc(NC(=O)c2nc(N)n[nH]2)n1.
What is the InChIKey of 3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is ILICESKVYWRAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN7O2/c1-18-4-2-3(9)11-8(12-4)14-6(17)5-13-7(10)16-15-5/h2H,1H3,(H3,10,13,15,16)(H,11,12,14,17).
What are the key properties of 3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 269.65 g/mol, XLogP of 0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-chloro-6-methoxypyrimidin-2-yl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 114052912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).