N-pentyl-3-(1,2,4-triazol-4-yl)aniline

C13H18N4 — CID 43691893

IUPACN-pentyl-3-(1,2,4-triazol-4-yl)aniline
SMILESCCCCCNc1cccc(-n2cnnc2)c1
InChIInChI=1S/C13H18N4/c1-2-3-4-8-14-12-6-5-7-13(9-12)17-10-15-16-11-17/h5-7,9-11,14H,2-4,8H2,1H3
InChIKeyUWZVIAKSVVXCSY-UHFFFAOYSA-N
MW230.32 g/mol
LogP2.87
Rot. Bonds6

About N-pentyl-3-(1,2,4-triazol-4-yl)aniline

N-pentyl-3-(1,2,4-triazol-4-yl)aniline (PubChem CID 43691893) has the molecular formula C13H18N4 and a molecular weight of 230.32 g/mol. Its IUPAC name is N-pentyl-3-(1,2,4-triazol-4-yl)aniline.

Molecular Properties

Compound NameN-pentyl-3-(1,2,4-triazol-4-yl)aniline
PubChem CID43691893
Molecular FormulaC13H18N4
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC NameN-pentyl-3-(1,2,4-triazol-4-yl)aniline
SMILESCCCCCNc1cccc(-n2cnnc2)c1
InChIInChI=1S/C13H18N4/c1-2-3-4-8-14-12-6-5-7-13(9-12)17-10-15-16-11-17/h5-7,9-11,14H,2-4,8H2,1H3
InChIKeyUWZVIAKSVVXCSY-UHFFFAOYSA-N
XLogP2.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylsulfanylpropyl)-3-(1,2,4-triazol-4-yl)aniline
CID 113373299
N-(3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43691963
1-N,3-N-dipentylbenzene-1,3-diamine
CID 19708209
N-hexyl-3-pyrazol-1-ylaniline
CID 43739910
N-(3-methoxy-3-methylbutyl)-3-(1,2,4-triazol-4-yl)aniline
CID 106675190
N-[(2-ethylphenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62391060
1-N-methyl-3-N-pentylbenzene-1,3-diamine
CID 117027123
N-[(1-propylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 66411725
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-[(1-methylpyrrol-2-yl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 62129273
3-bromo-N-octylaniline
CID 43129310

Frequently Asked Questions

What is the IUPAC name of N-pentyl-3-(1,2,4-triazol-4-yl)aniline?
The IUPAC name of N-pentyl-3-(1,2,4-triazol-4-yl)aniline (CID 43691893) is N-pentyl-3-(1,2,4-triazol-4-yl)aniline.
What is the SMILES notation for N-pentyl-3-(1,2,4-triazol-4-yl)aniline?
The canonical SMILES for N-pentyl-3-(1,2,4-triazol-4-yl)aniline is CCCCCNc1cccc(-n2cnnc2)c1.
What is the InChIKey of N-pentyl-3-(1,2,4-triazol-4-yl)aniline?
The InChIKey is UWZVIAKSVVXCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-2-3-4-8-14-12-6-5-7-13(9-12)17-10-15-16-11-17/h5-7,9-11,14H,2-4,8H2,1H3.
What are the key properties of N-pentyl-3-(1,2,4-triazol-4-yl)aniline?
N-pentyl-3-(1,2,4-triazol-4-yl)aniline has a molecular weight of 230.32 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-3-(1,2,4-triazol-4-yl)aniline is sourced from PubChem (CID 43691893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).