(Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine

C13H11Cl2N5O4 — CID 5282435

IUPAC(Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPJLVTVAIERNDEQ-BTJKTKAUSA-N
MW372.17 g/mol
LogP1.72
Rot. Bonds3

About (Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine

(Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 5282435) has the molecular formula C13H11Cl2N5O4 and a molecular weight of 372.17 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID5282435
Molecular FormulaC13H11Cl2N5O4
Molecular Weight372.17 g/mol
Exact Mass371.02
IUPAC Name(Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyPJLVTVAIERNDEQ-BTJKTKAUSA-N
XLogP1.72
TPSA165.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Irsogladine
CID 3752
6-(2,5-Dichlorophenyl)-1,3,5-triazine-2,4-diamine maleate
CID 119549
Irsogladine (maleate)
CID 22719248
6-(2,5-Dichlorophenyl)-s-triazine maleate
CID 129711642
2,4-Diamino-6-phenyl-1,3,5-triazine-sorbic acid (1/1)
CID 139073317
But-2-enedioate;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
CID 53422063
2-Amino-4-chloro-6-(2,5-dichlorophenyl)-s-triazine
CID 12852450
6-Phenyl-1,3,5-triazine-2,4-diamine;prop-2-enoic acid
CID 18369775
6-(2,5-dichlorophenyl)-2-N-ethoxy-1,3,5-triazine-2,4-diamine
CID 21800770
2-[[4-Amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]amino]acetic acid
CID 21842410
4-(2,5-Dichlorophenyl)-6-ethoxy-1,3,5-triazin-2-amine
CID 65641853
1-[4-amino-6-(2,5-dichlorophenyl)-1,3,5-triazin-2-yl]pyrrolidin-3-ol;(Z)-but-2-enedioic acid
CID 67577570

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of (Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine (CID 5282435) is (Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for (Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is PJLVTVAIERNDEQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine?
(Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 372.17 g/mol, XLogP of 1.72, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 5282435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).