N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline

C13H16N4 — CID 54920883

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCc2nnc3n2CCC3)cc1
InChIInChI=1S/C13H16N4/c1-10-4-6-11(7-5-10)14-9-13-16-15-12-3-2-8-17(12)13/h4-7,14H,2-3,8-9H2,1H3
InChIKeyVQXMAWCAOJXREO-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.14
Rot. Bonds3

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline (PubChem CID 54920883) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline
PubChem CID54920883
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCc2nnc3n2CCC3)cc1
InChIInChI=1S/C13H16N4/c1-10-4-6-11(7-5-10)14-9-13-16-15-12-3-2-8-17(12)13/h4-7,14H,2-3,8-9H2,1H3
InChIKeyVQXMAWCAOJXREO-UHFFFAOYSA-N
XLogP2.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)aniline
CID 60722553
N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 107077006
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenol
CID 54924444
3,4-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 17390796
4-[(2S)-butan-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7523875
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4,5,6-trimethylpyrimidin-2-amine
CID 162628903
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(4-methylphenyl)guanidine;hydroiodide
CID 111039248
6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine
CID 133382902
3-chloro-4-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7566161
3,5-dimethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7523872
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 7523866

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline (CID 54920883) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline is Cc1ccc(NCc2nnc3n2CCC3)cc1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline?
The InChIKey is VQXMAWCAOJXREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-10-4-6-11(7-5-10)14-9-13-16-15-12-3-2-8-17(12)13/h4-7,14H,2-3,8-9H2,1H3.
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline has a molecular weight of 228.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline is sourced from PubChem (CID 54920883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).