3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline

C11H13ClN4 — CID 61277734

IUPAC3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESCCc1n[nH]c(CNc2cccc(Cl)c2)n1
InChIInChI=1S/C11H13ClN4/c1-2-10-14-11(16-15-10)7-13-9-5-3-4-8(12)6-9/h3-6,13H,2,7H2,1H3,(H,14,15,16)
InChIKeyFGZGDVJQLZVMDO-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.63
Rot. Bonds4

About 3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline

3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline (PubChem CID 61277734) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline
PubChem CID61277734
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline
SMILESCCc1n[nH]c(CNc2cccc(Cl)c2)n1
InChIInChI=1S/C11H13ClN4/c1-2-10-14-11(16-15-10)7-13-9-5-3-4-8(12)6-9/h3-6,13H,2,7H2,1H3,(H,14,15,16)
InChIKeyFGZGDVJQLZVMDO-UHFFFAOYSA-N
XLogP2.63
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61353986
(2S)-2-[[5-(anilinomethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 1115029
2-[5-[(3-methylanilino)methyl]-1H-1,2,4-triazol-3-yl]acetohydrazide
CID 46398079
N-[(3,5-dichlorophenyl)methyl]-3-ethylaniline
CID 60788560
N-[(3-tert-butyl-5-propyl-1H-pyrazol-4-yl)methyl]-3-chloroaniline
CID 145116674
2-[(3-chloroanilino)methyl]-N-methyl-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821467
2-[(3-chloroanilino)methyl]-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821541
3-(3-chlorophenyl)-5-ethyl-1H-1,2,4-triazole
CID 46398001
N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 969622
3-chloro-N-[(4-iodophenyl)methyl]aniline
CID 65477156
2-[(3-chloroanilino)methyl]pyrimidin-5-amine
CID 105495577

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline (CID 61277734) is 3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline is CCc1n[nH]c(CNc2cccc(Cl)c2)n1.
What is the InChIKey of 3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
The InChIKey is FGZGDVJQLZVMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-2-10-14-11(16-15-10)7-13-9-5-3-4-8(12)6-9/h3-6,13H,2,7H2,1H3,(H,14,15,16).
What are the key properties of 3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline?
3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline has a molecular weight of 236.71 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline is sourced from PubChem (CID 61277734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).