N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline

C14H19ClN4 — CID 103527598

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline
SMILESCc1ccc(Cl)c(NCc2cn(C(C)(C)C)nn2)c1
InChIInChI=1S/C14H19ClN4/c1-10-5-6-12(15)13(7-10)16-8-11-9-19(18-17-11)14(2,3)4/h5-7,9,16H,8H2,1-4H3
InChIKeyYKOOJKVONKKDBM-UHFFFAOYSA-N
MW278.79 g/mol
LogP3.61
Rot. Bonds3

About N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline

N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline (PubChem CID 103527598) has the molecular formula C14H19ClN4 and a molecular weight of 278.79 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline
PubChem CID103527598
Molecular FormulaC14H19ClN4
Molecular Weight278.79 g/mol
Exact Mass278.13
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline
SMILESCc1ccc(Cl)c(NCc2cn(C(C)(C)C)nn2)c1
InChIInChI=1S/C14H19ClN4/c1-10-5-6-12(15)13(7-10)16-8-11-9-19(18-17-11)14(2,3)4/h5-7,9,16H,8H2,1-4H3
InChIKeyYKOOJKVONKKDBM-UHFFFAOYSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline (CID 103527598) is N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline is Cc1ccc(Cl)c(NCc2cn(C(C)(C)C)nn2)c1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline?
The InChIKey is YKOOJKVONKKDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4/c1-10-5-6-12(15)13(7-10)16-8-11-9-19(18-17-11)14(2,3)4/h5-7,9,16H,8H2,1-4H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline?
N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline has a molecular weight of 278.79 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-2-chloro-5-methylaniline is sourced from PubChem (CID 103527598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).