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

C11H13ClN4S — CID 113431866

IUPAC3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
SMILESCn1ncnc1SCCNc1cccc(Cl)c1
InChIInChI=1S/C11H13ClN4S/c1-16-11(14-8-15-16)17-6-5-13-10-4-2-3-9(12)7-10/h2-4,7-8,13H,5-6H2,1H3
InChIKeyUTDSBIGHXOQDQN-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.67
Rot. Bonds5

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

3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline (PubChem CID 113431866) has the molecular formula C11H13ClN4S and a molecular weight of 268.77 g/mol. Its IUPAC name is 3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
PubChem CID113431866
Molecular FormulaC11H13ClN4S
Molecular Weight268.77 g/mol
Exact Mass268.05
IUPAC Name3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
SMILESCn1ncnc1SCCNc1cccc(Cl)c1
InChIInChI=1S/C11H13ClN4S/c1-16-11(14-8-15-16)17-6-5-13-10-4-2-3-9(12)7-10/h2-4,7-8,13H,5-6H2,1H3
InChIKeyUTDSBIGHXOQDQN-UHFFFAOYSA-N
XLogP2.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The IUPAC name of 3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline (CID 113431866) is 3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline.
What is the SMILES notation for 3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The canonical SMILES for 3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline is Cn1ncnc1SCCNc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
The InChIKey is UTDSBIGHXOQDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4S/c1-16-11(14-8-15-16)17-6-5-13-10-4-2-3-9(12)7-10/h2-4,7-8,13H,5-6H2,1H3.
What are the key properties of 3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline?
3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline has a molecular weight of 268.77 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline is sourced from PubChem (CID 113431866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).