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

C12H15ClN4 — CID 43726263

IUPACN-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline
SMILESCCCCNc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C12H15ClN4/c1-2-3-7-15-11-6-4-5-10(13)12(11)17-9-14-8-16-17/h4-6,8-9,15H,2-3,7H2,1H3
InChIKeyZWCROYJMOZTVJI-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.13
Rot. Bonds5

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

N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 43726263) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline
PubChem CID43726263
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC NameN-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline
SMILESCCCCNc1cccc(Cl)c1-n1cncn1
InChIInChI=1S/C12H15ClN4/c1-2-3-7-15-11-6-4-5-10(13)12(11)17-9-14-8-16-17/h4-6,8-9,15H,2-3,7H2,1H3
InChIKeyZWCROYJMOZTVJI-UHFFFAOYSA-N
XLogP3.13
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.13
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

3-chloro-N-(3-methoxy-3-methylbutyl)-2-(1,2,4-triazol-1-yl)aniline
CID 102975692
3-chloro-N-methyl-2-(1,2,4-triazol-1-yl)aniline
CID 63090210
3-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66413773
N-[(2-aminophenyl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 66385676
3-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 81308152
N-octyl-2-(1,2,4-triazol-1-yl)aniline
CID 43711465
3-chloro-N-hexyl-2-imidazol-1-ylaniline
CID 43673598
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 79419981
3-chloro-N-(oxan-4-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 62386323
N-hexyl-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167520
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115380035
3-chloro-N-(1-phenylethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 43726250

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline (CID 43726263) is N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline is CCCCNc1cccc(Cl)c1-n1cncn1.
What is the InChIKey of N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is ZWCROYJMOZTVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-2-3-7-15-11-6-4-5-10(13)12(11)17-9-14-8-16-17/h4-6,8-9,15H,2-3,7H2,1H3.
What are the key properties of N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline?
N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 250.73 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 43726263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).