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

C11H15N5 — CID 171753484

IUPAC3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
SMILESCN(Cc1nncn1C)c1cccc(N)c1
InChIInChI=1S/C11H15N5/c1-15(7-11-14-13-8-16(11)2)10-5-3-4-9(12)6-10/h3-6,8H,7,12H2,1-2H3
InChIKeyRPUYMOPQMVLDOY-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.03
Rot. Bonds3

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

3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine (PubChem CID 171753484) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
PubChem CID171753484
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine
SMILESCN(Cc1nncn1C)c1cccc(N)c1
InChIInChI=1S/C11H15N5/c1-15(7-11-14-13-8-16(11)2)10-5-3-4-9(12)6-10/h3-6,8H,7,12H2,1-2H3
InChIKeyRPUYMOPQMVLDOY-UHFFFAOYSA-N
XLogP1.03
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2S)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139350886
3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
CID 62698436
3-N-methyl-3-N-[(1-propan-2-ylpyrazol-3-yl)methyl]benzene-1,3-diamine
CID 64771662
3-[(2S)-1,1-difluoro-3-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]aniline
CID 139349907
3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine
CID 117040974
3-N-[(2-fluorophenyl)methyl]-3-N-methylbenzene-1,3-diamine
CID 39247780
4-[(3-amino-N-methylanilino)methyl]benzamide
CID 61295633
1-(3-aminophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 62117941
3-N-methyl-3-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,3-diamine
CID 63842762
3-N-methyl-3-N-[(2-methylquinolin-4-yl)methyl]benzene-1,3-diamine
CID 79231162
3-N-methyl-3-N-prop-2-ynylbenzene-1,3-diamine
CID 130948301
3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine
CID 61295641

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine (CID 171753484) is 3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine is CN(Cc1nncn1C)c1cccc(N)c1.
What is the InChIKey of 3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine?
The InChIKey is RPUYMOPQMVLDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c1-15(7-11-14-13-8-16(11)2)10-5-3-4-9(12)6-10/h3-6,8H,7,12H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine?
3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine has a molecular weight of 217.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 171753484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).