5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine

C13H16ClFN4 — CID 112654981

IUPAC5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1Cc1cccc(F)c1Cl
InChIInChI=1S/C13H16ClFN4/c1-13(2,3)11-12(16)17-18-19(11)7-8-5-4-6-9(15)10(8)14/h4-6H,7,16H2,1-3H3
InChIKeyMRSJAJWIBRAYIG-UHFFFAOYSA-N
MW282.75 g/mol
LogP3.00
Rot. Bonds2

About 5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine

5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine (PubChem CID 112654981) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is 5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine.

Molecular Properties

Compound Name5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine
PubChem CID112654981
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC Name5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine
SMILESCC(C)(C)c1c(N)nnn1Cc1cccc(F)c1Cl
InChIInChI=1S/C13H16ClFN4/c1-13(2,3)11-12(16)17-18-19(11)7-8-5-4-6-9(15)10(8)14/h4-6H,7,16H2,1-3H3
InChIKeyMRSJAJWIBRAYIG-UHFFFAOYSA-N
XLogP3.00
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-amine
CID 114862366
5-tert-butyl-1-[(2-chloro-4-methylphenyl)methyl]triazol-4-amine
CID 106870834
5-tert-butyl-1-[(2-ethoxyphenyl)methyl]triazol-4-amine
CID 79547915
1-[(3-chloro-2-fluorophenyl)methyl]-5-methyltriazol-4-amine
CID 102864092
1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 115984150
5-tert-butyl-1-[2-(4-chlorophenoxy)ethyl]triazol-4-amine
CID 79542486
5-tert-butyl-3-[(2-chloro-3-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558827
1-[(5-bromofuran-2-yl)methyl]-5-tert-butyltriazol-4-amine
CID 79548181
1-(2-chloro-3-fluorophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 112652213
N-[[3-[(2-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 115984376
5-tert-butyl-1-(3,3,3-trifluoropropyl)triazol-4-amine
CID 79548263
[1-[(2-chloro-3-fluorophenyl)methyl]indazol-3-yl]methanamine
CID 115984346

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine?
The IUPAC name of 5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine (CID 112654981) is 5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine.
What is the SMILES notation for 5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine?
The canonical SMILES for 5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine is CC(C)(C)c1c(N)nnn1Cc1cccc(F)c1Cl.
What is the InChIKey of 5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine?
The InChIKey is MRSJAJWIBRAYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-13(2,3)11-12(16)17-18-19(11)7-8-5-4-6-9(15)10(8)14/h4-6H,7,16H2,1-3H3.
What are the key properties of 5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine?
5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine has a molecular weight of 282.75 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(2-chloro-3-fluorophenyl)methyl]triazol-4-amine is sourced from PubChem (CID 112654981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).