N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline

C14H15BrN6 — CID 75497956

IUPACN-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline
SMILESCC(Cn1cc(Br)cn1)Nc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C14H15BrN6/c1-10(7-21-8-12(15)6-18-21)19-13-4-2-3-11(5-13)14-16-9-17-20-14/h2-6,8-10,19H,7H2,1H3,(H,16,17,20)
InChIKeyGNKPUZXNXWHVDE-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.93
Rot. Bonds5

About N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline

N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 75497956) has the molecular formula C14H15BrN6 and a molecular weight of 347.22 g/mol. Its IUPAC name is N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound NameN-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline
PubChem CID75497956
Molecular FormulaC14H15BrN6
Molecular Weight347.22 g/mol
Exact Mass346.05
IUPAC NameN-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline
SMILESCC(Cn1cc(Br)cn1)Nc1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C14H15BrN6/c1-10(7-21-8-12(15)6-18-21)19-13-4-2-3-11(5-13)14-16-9-17-20-14/h2-6,8-10,19H,7H2,1H3,(H,16,17,20)
InChIKeyGNKPUZXNXWHVDE-UHFFFAOYSA-N
XLogP2.93
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline (CID 75497956) is N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline is CC(Cn1cc(Br)cn1)Nc1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is GNKPUZXNXWHVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6/c1-10(7-21-8-12(15)6-18-21)19-13-4-2-3-11(5-13)14-16-9-17-20-14/h2-6,8-10,19H,7H2,1H3,(H,16,17,20).
What are the key properties of N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline?
N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 347.22 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromopyrazol-1-yl)propan-2-yl]-3-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 75497956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).