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

C11H13ClN4 — CID 62691967

IUPAC3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCn1cnnc1CNc1cccc(Cl)c1
InChIInChI=1S/C11H13ClN4/c1-2-16-8-14-15-11(16)7-13-10-5-3-4-9(12)6-10/h3-6,8,13H,2,7H2,1H3
InChIKeyKYKDEWPQFRXDBJ-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.56
Rot. Bonds4

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

3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 62691967) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID62691967
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCCn1cnnc1CNc1cccc(Cl)c1
InChIInChI=1S/C11H13ClN4/c1-2-16-8-14-15-11(16)7-13-10-5-3-4-9(12)6-10/h3-6,8,13H,2,7H2,1H3
InChIKeyKYKDEWPQFRXDBJ-UHFFFAOYSA-N
XLogP2.56
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine
CID 106302029
4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-N-methylpyridine-2,4-diamine
CID 106304442
3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524731
1-[1-(3-chlorophenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51081781
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111176862
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-hydrazinylpyridin-2-amine
CID 106304580
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303016
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111639910
3-(3-chlorophenyl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2,2-dimethylpropanamide
CID 84586418
3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62695858
4-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 60539732
2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 104917178

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline (CID 62691967) is 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline is CCn1cnnc1CNc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is KYKDEWPQFRXDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-2-16-8-14-15-11(16)7-13-10-5-3-4-9(12)6-10/h3-6,8,13H,2,7H2,1H3.
What are the key properties of 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline?
3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 236.71 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 62691967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).