N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline

C13H16N4 — CID 54866198

IUPACN-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESc1cc(Cn2cncn2)cc(NCC2CC2)c1
InChIInChI=1S/C13H16N4/c1-2-12(8-17-10-14-9-16-17)6-13(3-1)15-7-11-4-5-11/h1-3,6,9-11,15H,4-5,7-8H2
InChIKeyKDDSELZKHOIXNO-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.15
Rot. Bonds5

About N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline

N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 54866198) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID54866198
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC NameN-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESc1cc(Cn2cncn2)cc(NCC2CC2)c1
InChIInChI=1S/C13H16N4/c1-2-12(8-17-10-14-9-16-17)6-13(3-1)15-7-11-4-5-11/h1-3,6,9-11,15H,4-5,7-8H2
InChIKeyKDDSELZKHOIXNO-UHFFFAOYSA-N
XLogP2.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopentylmethyl)-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 62071913
N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62084839
N-(2,6-dimethylcyclohexyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 60932026
1-(cyclopropylmethyl)-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111869729
3-(cyclopropylmethylsulfamoyl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 55931368
N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866352
N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866209
N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]cyclopropanamine
CID 62446621
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxepan-4-amine
CID 65081861
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62345734
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119852249

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline (CID 54866198) is N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline is c1cc(Cn2cncn2)cc(NCC2CC2)c1.
What is the InChIKey of N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is KDDSELZKHOIXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-2-12(8-17-10-14-9-16-17)6-13(3-1)15-7-11-4-5-11/h1-3,6,9-11,15H,4-5,7-8H2.
What are the key properties of N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 228.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 54866198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).