N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline

C12H12N6 — CID 43692029

IUPACN-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline
SMILESc1cc(NCc2ccn[nH]2)cc(-n2cnnc2)c1
InChIInChI=1S/C12H12N6/c1-2-10(13-7-11-4-5-14-17-11)6-12(3-1)18-8-15-16-9-18/h1-6,8-9,13H,7H2,(H,14,17)
InChIKeyNYQVRIJCXAQDAV-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.60
Rot. Bonds4

About N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline

N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 43692029) has the molecular formula C12H12N6 and a molecular weight of 240.27 g/mol. Its IUPAC name is N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline
PubChem CID43692029
Molecular FormulaC12H12N6
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC NameN-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline
SMILESc1cc(NCc2ccn[nH]2)cc(-n2cnnc2)c1
InChIInChI=1S/C12H12N6/c1-2-10(13-7-11-4-5-14-17-11)6-12(3-1)18-8-15-16-9-18/h1-6,8-9,13H,7H2,(H,14,17)
InChIKeyNYQVRIJCXAQDAV-UHFFFAOYSA-N
XLogP1.60
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-propan-2-yl-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662434
N-[(2-ethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62391060
4-[[3-(1,2,4-triazol-4-yl)anilino]methyl]benzene-1,2-diol
CID 43691958
N-[(1-methylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62129273
3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide
CID 43662319
N-[(2,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691916
N-[(5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691900
N-[(1-propylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 66411725
3-(1,3,4-oxadiazol-2-yl)-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662478
N-(cyclopropylmethyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43692027
N-[(3-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 43691927
N-[3-(1H-pyrazol-5-ylmethylamino)phenyl]propanamide
CID 43662428

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline (CID 43692029) is N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline is c1cc(NCc2ccn[nH]2)cc(-n2cnnc2)c1.
What is the InChIKey of N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is NYQVRIJCXAQDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6/c1-2-10(13-7-11-4-5-14-17-11)6-12(3-1)18-8-15-16-9-18/h1-6,8-9,13H,7H2,(H,14,17).
What are the key properties of N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline?
N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 240.27 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-5-ylmethyl)-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 43692029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).