5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline

C15H17ClN4S — CID 62101926

IUPAC5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
SMILESNc1cc(Cl)ccc1CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C15H17ClN4S/c16-11-4-3-10(13(17)7-11)8-21-15-19-18-14(9-1-2-9)20(15)12-5-6-12/h3-4,7,9,12H,1-2,5-6,8,17H2
InChIKeyNJDDVWWXUYEZLZ-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.02
Rot. Bonds5

About 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline

5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline (PubChem CID 62101926) has the molecular formula C15H17ClN4S and a molecular weight of 320.85 g/mol. Its IUPAC name is 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
PubChem CID62101926
Molecular FormulaC15H17ClN4S
Molecular Weight320.85 g/mol
Exact Mass320.09
IUPAC Name5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
SMILESNc1cc(Cl)ccc1CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C15H17ClN4S/c16-11-4-3-10(13(17)7-11)8-21-15-19-18-14(9-1-2-9)20(15)12-5-6-12/h3-4,7,9,12H,1-2,5-6,8,17H2
InChIKeyNJDDVWWXUYEZLZ-UHFFFAOYSA-N
XLogP4.02
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The IUPAC name of 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline (CID 62101926) is 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The canonical SMILES for 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline is Nc1cc(Cl)ccc1CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The InChIKey is NJDDVWWXUYEZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4S/c16-11-4-3-10(13(17)7-11)8-21-15-19-18-14(9-1-2-9)20(15)12-5-6-12/h3-4,7,9,12H,1-2,5-6,8,17H2.
What are the key properties of 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline has a molecular weight of 320.85 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 62101926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).