3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

C14H20N8OS — CID 72705802

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)sn1
InChIInChI=1S/C14H20N8OS/c1-7-6-10(24-22-7)18-13-11(12(16)23)20-21-14(19-13)17-9-5-3-2-4-8(9)15/h6,8-9H,2-5,15H2,1H3,(H2,16,23)(H2,17,18,19,21)/t8-,9+/m0/s1
InChIKeyYYNJHBIRIQINPT-DTWKUNHWSA-N
MW348.44 g/mol
LogP1.16
Rot. Bonds5

About 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 72705802) has the molecular formula C14H20N8OS and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID72705802
Molecular FormulaC14H20N8OS
Molecular Weight348.44 g/mol
Exact Mass348.15
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)sn1
InChIInChI=1S/C14H20N8OS/c1-7-6-10(24-22-7)18-13-11(12(16)23)20-21-14(19-13)17-9-5-3-2-4-8(9)15/h6,8-9H,2-5,15H2,1H3,(H2,16,23)(H2,17,18,19,21)/t8-,9+/m0/s1
InChIKeyYYNJHBIRIQINPT-DTWKUNHWSA-N
XLogP1.16
TPSA144.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (CID 72705802) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is Cc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)sn1.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is YYNJHBIRIQINPT-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H20N8OS/c1-7-6-10(24-22-7)18-13-11(12(16)23)20-21-14(19-13)17-9-5-3-2-4-8(9)15/h6,8-9H,2-5,15H2,1H3,(H2,16,23)(H2,17,18,19,21)/t8-,9+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 348.44 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(3-methyl-1,2-thiazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 72705802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).