4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine

C12H11ClN6 — CID 54903551

IUPAC4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine
SMILESCc1cc(Nc2cc(N)ccc2Cl)n2ncnc2n1
InChIInChI=1S/C12H11ClN6/c1-7-4-11(19-12(17-7)15-6-16-19)18-10-5-8(14)2-3-9(10)13/h2-6,18H,14H2,1H3
InChIKeyDZOZWXNYJNADSH-UHFFFAOYSA-N
MW274.72 g/mol
LogP2.41
Rot. Bonds2

About 4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine

4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine (PubChem CID 54903551) has the molecular formula C12H11ClN6 and a molecular weight of 274.72 g/mol. Its IUPAC name is 4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine
PubChem CID54903551
Molecular FormulaC12H11ClN6
Molecular Weight274.72 g/mol
Exact Mass274.07
IUPAC Name4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine
SMILESCc1cc(Nc2cc(N)ccc2Cl)n2ncnc2n1
InChIInChI=1S/C12H11ClN6/c1-7-4-11(19-12(17-7)15-6-16-19)18-10-5-8(14)2-3-9(10)13/h2-6,18H,14H2,1H3
InChIKeyDZOZWXNYJNADSH-UHFFFAOYSA-N
XLogP2.41
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 1088123
5-chloro-N-(2-chloro-5-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 107637055
N-[2-(aminomethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 63760131
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 7416167
5-methyl-N-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 741597
4-chloro-3-N-(2,6-dimethyl-4-pyridinyl)benzene-1,3-diamine
CID 114272209
5-methyl-N-(6-methyl-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 6493508
N-(1-benzothiophen-5-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347105
N-benzhydryl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 32678340
N-(4-ethoxyphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 743051
5-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 25263432
N-[3,4-bis(trifluoromethyl)phenyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347394

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine?
The IUPAC name of 4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine (CID 54903551) is 4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine?
The canonical SMILES for 4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine is Cc1cc(Nc2cc(N)ccc2Cl)n2ncnc2n1.
What is the InChIKey of 4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine?
The InChIKey is DZOZWXNYJNADSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6/c1-7-4-11(19-12(17-7)15-6-16-19)18-10-5-8(14)2-3-9(10)13/h2-6,18H,14H2,1H3.
What are the key properties of 4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine?
4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine has a molecular weight of 274.72 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine is sourced from PubChem (CID 54903551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).