1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine

C12H17N5 — CID 106302029

IUPAC1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine
SMILESCCn1cnnc1CNc1ccc(C)c(N)c1
InChIInChI=1S/C12H17N5/c1-3-17-8-15-16-12(17)7-14-10-5-4-9(2)11(13)6-10/h4-6,8,14H,3,7,13H2,1-2H3
InChIKeyRKUBRPMCNUVJTO-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.80
Rot. Bonds4

About 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine

1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine (PubChem CID 106302029) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine
PubChem CID106302029
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine
SMILESCCn1cnnc1CNc1ccc(C)c(N)c1
InChIInChI=1S/C12H17N5/c1-3-17-8-15-16-12(17)7-14-10-5-4-9(2)11(13)6-10/h4-6,8,14H,3,7,13H2,1-2H3
InChIKeyRKUBRPMCNUVJTO-UHFFFAOYSA-N
XLogP1.80
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62691967
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303016
2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine
CID 62118995
2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylpyridine-2,3-diamine
CID 106301855
4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-N-methylpyridine-2,4-diamine
CID 106304442
1-(3,4-dimethylphenyl)-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065910
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
CID 114170703
4-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]aniline
CID 55108086
3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304038
6-N-ethyl-4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrimidine-4,6-diamine
CID 106304567
6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
CID 114170989
4-chloro-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-fluorobenzene-1,2-diamine
CID 114170726

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine (CID 106302029) is 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine is CCn1cnnc1CNc1ccc(C)c(N)c1.
What is the InChIKey of 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine?
The InChIKey is RKUBRPMCNUVJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-3-17-8-15-16-12(17)7-14-10-5-4-9(2)11(13)6-10/h4-6,8,14H,3,7,13H2,1-2H3.
What are the key properties of 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine?
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine has a molecular weight of 231.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 106302029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).