N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C12H18ClN5 — CID 63388873

IUPACN-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCN(CCCl)c1cc(C)nc2ncnn12
InChIInChI=1S/C12H18ClN5/c1-3-4-6-17(7-5-13)11-8-10(2)16-12-14-9-15-18(11)12/h8-9H,3-7H2,1-2H3
InChIKeyLTWPFTBGYSEHSW-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.28
Rot. Bonds6

About N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 63388873) has the molecular formula C12H18ClN5 and a molecular weight of 267.76 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID63388873
Molecular FormulaC12H18ClN5
Molecular Weight267.76 g/mol
Exact Mass267.13
IUPAC NameN-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCCCCN(CCCl)c1cc(C)nc2ncnn12
InChIInChI=1S/C12H18ClN5/c1-3-4-6-17(7-5-13)11-8-10(2)16-12-14-9-15-18(11)12/h8-9H,3-7H2,1-2H3
InChIKeyLTWPFTBGYSEHSW-UHFFFAOYSA-N
XLogP2.28
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 63388873) is N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is CCCCN(CCCl)c1cc(C)nc2ncnn12.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LTWPFTBGYSEHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5/c1-3-4-6-17(7-5-13)11-8-10(2)16-12-14-9-15-18(11)12/h8-9H,3-7H2,1-2H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 267.76 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 63388873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).