2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline

C14H19ClN4 — CID 57113449

IUPAC2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1CNc1c(Cl)cccc1C(C)(C)C
InChIInChI=1S/C14H19ClN4/c1-14(2,3)10-6-5-7-11(15)13(10)16-8-12-18-17-9-19(12)4/h5-7,9,16H,8H2,1-4H3
InChIKeyXNMDRPYFFLKSRH-UHFFFAOYSA-N
MW278.79 g/mol
LogP3.38
Rot. Bonds3

About 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline

2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 57113449) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID57113449
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC Name2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCn1cnnc1CNc1c(Cl)cccc1C(C)(C)C
InChIInChI=1S/C14H19ClN4/c1-14(2,3)10-6-5-7-11(15)13(10)16-8-12-18-17-9-19(12)4/h5-7,9,16H,8H2,1-4H3
InChIKeyXNMDRPYFFLKSRH-UHFFFAOYSA-N
XLogP3.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.79
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 57113449) is 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cn1cnnc1CNc1c(Cl)cccc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is XNMDRPYFFLKSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-14(2,3)10-6-5-7-11(15)13(10)16-8-12-18-17-9-19(12)4/h5-7,9,16H,8H2,1-4H3.
What are the key properties of 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline?
2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 278.79 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 57113449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).