6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide

C17H21Cl2N7O2 — CID 66873404

IUPAC6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(N)=O)N1CCCC1=O.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C9H7Cl2N5.C8H14N2O2/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7;1-2-6(8(9)12)10-5-3-4-7(10)11/h1-3H,(H4,12,13,14,16);6H,2-5H2,1H3,(H2,9,12)/t;6-/m.0/s1
InChIKeyCTKVUSXWIFCLKZ-ZCMDIHMWSA-N
MW426.31 g/mol
LogP1.88
Rot. Bonds4

About 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide

6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 66873404) has the molecular formula C17H21Cl2N7O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID66873404
Molecular FormulaC17H21Cl2N7O2
Molecular Weight426.31 g/mol
Exact Mass425.11
IUPAC Name6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide
SMILESCC[C@@H](C(N)=O)N1CCCC1=O.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C9H7Cl2N5.C8H14N2O2/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7;1-2-6(8(9)12)10-5-3-4-7(10)11/h1-3H,(H4,12,13,14,16);6H,2-5H2,1H3,(H2,9,12)/t;6-/m.0/s1
InChIKeyCTKVUSXWIFCLKZ-ZCMDIHMWSA-N
XLogP1.88
TPSA154.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide (CID 66873404) is 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide is CC[C@@H](C(N)=O)N1CCCC1=O.Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is CTKVUSXWIFCLKZ-ZCMDIHMWSA-N. The full InChI is InChI=1S/C9H7Cl2N5.C8H14N2O2/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7;1-2-6(8(9)12)10-5-3-4-7(10)11/h1-3H,(H4,12,13,14,16);6H,2-5H2,1H3,(H2,9,12)/t;6-/m.0/s1.
What are the key properties of 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide?
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 426.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine;(2S)-2-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 66873404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).