6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine

C14H17BrN4 — CID 64547156

IUPAC6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESBrc1ccc2c(c1)CCC(NCCc1ncn[nH]1)C2
InChIInChI=1S/C14H17BrN4/c15-12-3-1-11-8-13(4-2-10(11)7-12)16-6-5-14-17-9-18-19-14/h1,3,7,9,13,16H,2,4-6,8H2,(H,17,18,19)
InChIKeyGJRNFCKPYNSPFJ-UHFFFAOYSA-N
MW321.22 g/mol
LogP2.26
Rot. Bonds4

About 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine

6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 64547156) has the molecular formula C14H17BrN4 and a molecular weight of 321.22 g/mol. Its IUPAC name is 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID64547156
Molecular FormulaC14H17BrN4
Molecular Weight321.22 g/mol
Exact Mass320.06
IUPAC Name6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESBrc1ccc2c(c1)CCC(NCCc1ncn[nH]1)C2
InChIInChI=1S/C14H17BrN4/c15-12-3-1-11-8-13(4-2-10(11)7-12)16-6-5-14-17-9-18-19-14/h1,3,7,9,13,16H,2,4-6,8H2,(H,17,18,19)
InChIKeyGJRNFCKPYNSPFJ-UHFFFAOYSA-N
XLogP2.26
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine (CID 64547156) is 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine is Brc1ccc2c(c1)CCC(NCCc1ncn[nH]1)C2.
What is the InChIKey of 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is GJRNFCKPYNSPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4/c15-12-3-1-11-8-13(4-2-10(11)7-12)16-6-5-14-17-9-18-19-14/h1,3,7,9,13,16H,2,4-6,8H2,(H,17,18,19).
What are the key properties of 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine?
6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 321.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 64547156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).