3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine

C15H19ClN4 — CID 80680673

IUPAC3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
SMILESCn1cnc(CCNC2CC(c3ccccc3Cl)C2)n1
InChIInChI=1S/C15H19ClN4/c1-20-10-18-15(19-20)6-7-17-12-8-11(9-12)13-4-2-3-5-14(13)16/h2-5,10-12,17H,6-9H2,1H3
InChIKeyWMPSPSFCVDRBDX-UHFFFAOYSA-N
MW290.80 g/mol
LogP2.55
Rot. Bonds5

About 3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine

3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine (PubChem CID 80680673) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
PubChem CID80680673
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine
SMILESCn1cnc(CCNC2CC(c3ccccc3Cl)C2)n1
InChIInChI=1S/C15H19ClN4/c1-20-10-18-15(19-20)6-7-17-12-8-11(9-12)13-4-2-3-5-14(13)16/h2-5,10-12,17H,6-9H2,1H3
InChIKeyWMPSPSFCVDRBDX-UHFFFAOYSA-N
XLogP2.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
The IUPAC name of 3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine (CID 80680673) is 3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
The canonical SMILES for 3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine is Cn1cnc(CCNC2CC(c3ccccc3Cl)C2)n1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
The InChIKey is WMPSPSFCVDRBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-20-10-18-15(19-20)6-7-17-12-8-11(9-12)13-4-2-3-5-14(13)16/h2-5,10-12,17H,6-9H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine?
3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine has a molecular weight of 290.80 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]cyclobutan-1-amine is sourced from PubChem (CID 80680673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).