N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine

C14H15BrN6 — CID 131962780

IUPACN-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine
SMILESCN(Cc1cn(-c2cccc(Br)c2)nn1)Cc1ccn[nH]1
InChIInChI=1S/C14H15BrN6/c1-20(8-12-5-6-16-17-12)9-13-10-21(19-18-13)14-4-2-3-11(15)7-14/h2-7,10H,8-9H2,1H3,(H,16,17)
InChIKeyFSNUOPLFNBMYHM-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.38
Rot. Bonds5

About N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine

N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine (PubChem CID 131962780) has the molecular formula C14H15BrN6 and a molecular weight of 347.22 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine
PubChem CID131962780
Molecular FormulaC14H15BrN6
Molecular Weight347.22 g/mol
Exact Mass346.05
IUPAC NameN-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine
SMILESCN(Cc1cn(-c2cccc(Br)c2)nn1)Cc1ccn[nH]1
InChIInChI=1S/C14H15BrN6/c1-20(8-12-5-6-16-17-12)9-13-10-21(19-18-13)14-4-2-3-11(15)7-14/h2-7,10H,8-9H2,1H3,(H,16,17)
InChIKeyFSNUOPLFNBMYHM-UHFFFAOYSA-N
XLogP2.38
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine?
The IUPAC name of N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine (CID 131962780) is N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine.
What is the SMILES notation for N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine?
The canonical SMILES for N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine is CN(Cc1cn(-c2cccc(Br)c2)nn1)Cc1ccn[nH]1.
What is the InChIKey of N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine?
The InChIKey is FSNUOPLFNBMYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6/c1-20(8-12-5-6-16-17-12)9-13-10-21(19-18-13)14-4-2-3-11(15)7-14/h2-7,10H,8-9H2,1H3,(H,16,17).
What are the key properties of N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine?
N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine has a molecular weight of 347.22 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)triazol-4-yl]methyl]-N-methyl-1-(1H-pyrazol-5-yl)methanamine is sourced from PubChem (CID 131962780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).