ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate

C15H14ClN5O2 — CID 90308765

IUPACethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(Cl)nc1Nc1cccc2c1ccn2C
InChIInChI=1S/C15H14ClN5O2/c1-3-23-14(22)12-13(18-15(16)20-19-12)17-10-5-4-6-11-9(10)7-8-21(11)2/h4-8H,3H2,1-2H3,(H,17,18,20)
InChIKeySGINVOSFEVYSFQ-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.94
Rot. Bonds4

About ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate

ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate (PubChem CID 90308765) has the molecular formula C15H14ClN5O2 and a molecular weight of 331.76 g/mol. Its IUPAC name is ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate
PubChem CID90308765
Molecular FormulaC15H14ClN5O2
Molecular Weight331.76 g/mol
Exact Mass331.08
IUPAC Nameethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate
SMILESCCOC(=O)c1nnc(Cl)nc1Nc1cccc2c1ccn2C
InChIInChI=1S/C15H14ClN5O2/c1-3-23-14(22)12-13(18-15(16)20-19-12)17-10-5-4-6-11-9(10)7-8-21(11)2/h4-8H,3H2,1-2H3,(H,17,18,20)
InChIKeySGINVOSFEVYSFQ-UHFFFAOYSA-N
XLogP2.94
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-aminobutylamino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide
CID 67001909
ethyl 5-(2-methylanilino)-3-phenyl-1,2,4-triazine-6-carboxylate
CID 20851112
[1-tert-butyl-2-[[6-carbamoyl-5-[(1-methylindol-4-yl)amino]-1,2,4-triazin-3-yl]amino]cyclohexyl] carbamate
CID 90308859
diethyl 7-methylpyrrolo[2,3-d]pyrimidine-2,4-dicarboxylate
CID 131864954
ethyl 2-[(1-methylindole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 71702427
ethyl triazolo[1,5-a]pyridine-3-carboxylate
CID 13111408
ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 135395277
6-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[(1-methylindol-4-yl)amino]pyridine-3-carboxamide
CID 67509617
2-(2-cyclopropylaziridin-1-yl)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide
CID 123699015
N-(2-ethoxyphenyl)-1-methylindole-4-carboxamide
CID 112522704
2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-N-(1-methylindol-4-yl)acetamide
CID 71827105
ethyl 8-[(2,6-dimethylphenyl)methylamino]-3-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 22672581

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate?
The IUPAC name of ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate (CID 90308765) is ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate.
What is the SMILES notation for ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate?
The canonical SMILES for ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate is CCOC(=O)c1nnc(Cl)nc1Nc1cccc2c1ccn2C.
What is the InChIKey of ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate?
The InChIKey is SGINVOSFEVYSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-3-23-14(22)12-13(18-15(16)20-19-12)17-10-5-4-6-11-9(10)7-8-21(11)2/h4-8H,3H2,1-2H3,(H,17,18,20).
What are the key properties of ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate?
ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate has a molecular weight of 331.76 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-[(1-methylindol-4-yl)amino]-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 90308765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).