N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

C9H12ClN7 — CID 62869162

IUPACN-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCC(C)(C)Nc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H12ClN7/c1-9(2,3)16-7-13-6(10)14-8(15-7)17-5-11-4-12-17/h4-5H,1-3H3,(H,13,14,15,16)
InChIKeyGNKRGGMIOLUCNA-UHFFFAOYSA-N
MW253.70 g/mol
LogP1.32
Rot. Bonds2

About N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine

N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (PubChem CID 62869162) has the molecular formula C9H12ClN7 and a molecular weight of 253.70 g/mol. Its IUPAC name is N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
PubChem CID62869162
Molecular FormulaC9H12ClN7
Molecular Weight253.70 g/mol
Exact Mass253.08
IUPAC NameN-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
SMILESCC(C)(C)Nc1nc(Cl)nc(-n2cncn2)n1
InChIInChI=1S/C9H12ClN7/c1-9(2,3)16-7-13-6(10)14-8(15-7)17-5-11-4-12-17/h4-5H,1-3H3,(H,13,14,15,16)
InChIKeyGNKRGGMIOLUCNA-UHFFFAOYSA-N
XLogP1.32
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine (CID 62869162) is N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is CC(C)(C)Nc1nc(Cl)nc(-n2cncn2)n1.
What is the InChIKey of N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is GNKRGGMIOLUCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN7/c1-9(2,3)16-7-13-6(10)14-8(15-7)17-5-11-4-12-17/h4-5H,1-3H3,(H,13,14,15,16).
What are the key properties of N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine?
N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 253.70 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-chloro-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 62869162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).