N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline

C14H16N6 — CID 66116387

IUPACN-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCn1cncc1CNc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C14H16N6/c1-19-10-15-6-14(19)7-17-13-4-2-12(3-5-13)8-20-11-16-9-18-20/h2-6,9-11,17H,7-8H2,1H3
InChIKeyAJCDZHUHASSTPO-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.67
Rot. Bonds5

About N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline

N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 66116387) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID66116387
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCn1cncc1CNc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C14H16N6/c1-19-10-15-6-14(19)7-17-13-4-2-12(3-5-13)8-20-11-16-9-18-20/h2-6,9-11,17H,7-8H2,1H3
InChIKeyAJCDZHUHASSTPO-UHFFFAOYSA-N
XLogP1.67
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673355
N-[(3-methylimidazol-4-yl)methyl]-4-(morpholin-4-ylmethyl)aniline
CID 66119111
2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]ethanol
CID 66118765
N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
N-tert-butyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 143722818
N-[(5-methylfuran-2-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673373
2-[4-[(3-methylimidazol-4-yl)methylamino]phenyl]acetamide
CID 66116627
6-[[4-(1,2,4-triazol-1-ylmethyl)anilino]methyl]pyridin-3-ol
CID 79782027
N-(thiophen-2-ylmethyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673369
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 63679034
N-[(3-fluorophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673353
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673352

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline (CID 66116387) is N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline is Cn1cncc1CNc1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is AJCDZHUHASSTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6/c1-19-10-15-6-14(19)7-17-13-4-2-12(3-5-13)8-20-11-16-9-18-20/h2-6,9-11,17H,7-8H2,1H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline?
N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 268.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 66116387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).