3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline

C12H16N4 — CID 62697003

IUPAC3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCc1cc(N)ccc1-c1nncn1C(C)C
InChIInChI=1S/C12H16N4/c1-8(2)16-7-14-15-12(16)11-5-4-10(13)6-9(11)3/h4-8H,13H2,1-3H3
InChIKeyRDWGFDKKFVBBAT-UHFFFAOYSA-N
MW216.29 g/mol
LogP2.42
Rot. Bonds2

About 3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline

3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline (PubChem CID 62697003) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
PubChem CID62697003
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCc1cc(N)ccc1-c1nncn1C(C)C
InChIInChI=1S/C12H16N4/c1-8(2)16-7-14-15-12(16)11-5-4-10(13)6-9(11)3/h4-8H,13H2,1-3H3
InChIKeyRDWGFDKKFVBBAT-UHFFFAOYSA-N
XLogP2.42
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline (CID 62697003) is 3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline is Cc1cc(N)ccc1-c1nncn1C(C)C.
What is the InChIKey of 3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The InChIKey is RDWGFDKKFVBBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4/c1-8(2)16-7-14-15-12(16)11-5-4-10(13)6-9(11)3/h4-8H,13H2,1-3H3.
What are the key properties of 3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline?
3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline has a molecular weight of 216.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62697003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).