methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate

C9H13ClN4O2 — CID 114999989

IUPACmethyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cnnc(Cl)n1)C(C)C
InChIInChI=1S/C9H13ClN4O2/c1-5(2)7(8(15)16-3)12-6-4-11-14-9(10)13-6/h4-5,7H,1-3H3,(H,12,13,14)
InChIKeyBLEKMCRCKOCKNZ-UHFFFAOYSA-N
MW244.68 g/mol
LogP1.13
Rot. Bonds4

About methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate

methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate (PubChem CID 114999989) has the molecular formula C9H13ClN4O2 and a molecular weight of 244.68 g/mol. Its IUPAC name is methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate
PubChem CID114999989
Molecular FormulaC9H13ClN4O2
Molecular Weight244.68 g/mol
Exact Mass244.07
IUPAC Namemethyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cnnc(Cl)n1)C(C)C
InChIInChI=1S/C9H13ClN4O2/c1-5(2)7(8(15)16-3)12-6-4-11-14-9(10)13-6/h4-5,7H,1-3H3,(H,12,13,14)
InChIKeyBLEKMCRCKOCKNZ-UHFFFAOYSA-N
XLogP1.13
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[(2-chloropyrimidin-4-yl)amino]-3-methylbutanoate
CID 129367589
methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 80953741
methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]acetate
CID 114999415
methyl 3-methyl-2-[[6-(methylamino)-2-pyridinyl]amino]butanoate
CID 80811711
3-chloro-N-pentan-3-yl-1,2,4-triazin-5-amine
CID 114999367
(2R)-2-[(3-chloro-1,2,4-triazin-5-yl)amino]-6,6,6-trifluorohexan-3-one
CID 161454950
1-[(3-chloro-1,2,4-triazin-5-yl)amino]propan-2-ol
CID 82237449
methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 80961310
methyl 2-[(5-amino-2-chloro-6-methylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 114043734
methyl 2-[(5-tert-butyl-2-pyridinyl)amino]-3-methylbutanoate
CID 114011567
methyl 2-[(2-ethyl-6-hydrazinylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 80937066
methyl (2S)-2-[(6-carbamoyl-2-chloropyrimidin-4-yl)amino]propanoate
CID 89422814

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate (CID 114999989) is methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1cnnc(Cl)n1)C(C)C.
What is the InChIKey of methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate?
The InChIKey is BLEKMCRCKOCKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O2/c1-5(2)7(8(15)16-3)12-6-4-11-14-9(10)13-6/h4-5,7H,1-3H3,(H,12,13,14).
What are the key properties of methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate?
methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate has a molecular weight of 244.68 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-1,2,4-triazin-5-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 114999989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).