4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline

C12H15ClN4 — CID 62695467

IUPAC4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCC(C)n1cnnc1CNc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN4/c1-9(2)17-8-15-16-12(17)7-14-11-5-3-10(13)4-6-11/h3-6,8-9,14H,7H2,1-2H3
InChIKeySYPWIFYTEQBKTM-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.12
Rot. Bonds4

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

4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 62695467) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID62695467
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCC(C)n1cnnc1CNc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN4/c1-9(2)17-8-15-16-12(17)7-14-11-5-3-10(13)4-6-11/h3-6,8-9,14H,7H2,1-2H3
InChIKeySYPWIFYTEQBKTM-UHFFFAOYSA-N
XLogP3.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-propan-2-yl-3-(2,3,3-trimethylbutyl)-1,2,4-triazole
CID 115393954
1-(4-propan-2-yl-1,2,4-triazol-3-yl)propan-2-amine
CID 62696425
1-methoxy-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 115891137
4-chloro-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087975
4-butan-2-yl-N-[(4-chlorophenyl)methyl]aniline
CID 43230048
2-(2-chloro-4-fluorophenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]acetamide
CID 122146777
(2S)-2-amino-3,3-dimethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide;dihydrochloride
CID 119878824
5-ethyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133314337
2-amino-2-phenyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propanamide
CID 120596588
1-(2-methylphenyl)-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]propan-2-amine
CID 75441441
2-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)anilino]ethanol
CID 62695268
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylaniline
CID 43524706

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline (CID 62695467) is 4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline is CC(C)n1cnnc1CNc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is SYPWIFYTEQBKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-9(2)17-8-15-16-12(17)7-14-11-5-3-10(13)4-6-11/h3-6,8-9,14H,7H2,1-2H3.
What are the key properties of 4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline?
4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 250.73 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 62695467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).