N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline

C13H16N6 — CID 22493343

IUPACN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIInChI=1S/C13H16N6/c1-19-13(17-9-18-19)10-4-2-3-5-11(10)16-8-12-14-6-7-15-12/h2-5,9,16H,6-8H2,1H3,(H,14,15)
InChIKeyPQDQNUQTCBVXHM-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.90
Rot. Bonds4

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

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 22493343) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID22493343
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC NameN-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1ncnc1-c1ccccc1NCC1=NCCN1
InChIInChI=1S/C13H16N6/c1-19-13(17-9-18-19)10-4-2-3-5-11(10)16-8-12-14-6-7-15-12/h2-5,9,16H,6-8H2,1H3,(H,14,15)
InChIKeyPQDQNUQTCBVXHM-UHFFFAOYSA-N
XLogP0.90
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline (CID 22493343) is N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline is Cn1ncnc1-c1ccccc1NCC1=NCCN1.
What is the InChIKey of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is PQDQNUQTCBVXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6/c1-19-13(17-9-18-19)10-4-2-3-5-11(10)16-8-12-14-6-7-15-12/h2-5,9,16H,6-8H2,1H3,(H,14,15).
What are the key properties of N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline?
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 256.31 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 22493343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).