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

C14H15ClN4S — CID 28557061

IUPAC5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESNc1cc(Cl)ccc1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H15ClN4S/c15-9-3-6-12(11(16)7-9)20-14-18-17-13(8-1-2-8)19(14)10-4-5-10/h3,6-8,10H,1-2,4-5,16H2
InChIKeyGIAALOXMMYSMHT-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.88
Rot. Bonds4

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

5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline (PubChem CID 28557061) has the molecular formula C14H15ClN4S and a molecular weight of 306.82 g/mol. Its IUPAC name is 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline
PubChem CID28557061
Molecular FormulaC14H15ClN4S
Molecular Weight306.82 g/mol
Exact Mass306.07
IUPAC Name5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline
SMILESNc1cc(Cl)ccc1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H15ClN4S/c15-9-3-6-12(11(16)7-9)20-14-18-17-13(8-1-2-8)19(14)10-4-5-10/h3,6-8,10H,1-2,4-5,16H2
InChIKeyGIAALOXMMYSMHT-UHFFFAOYSA-N
XLogP3.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.88
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)sulfanyl]aniline?
The IUPAC name of 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline (CID 28557061) is 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline.
What is the SMILES notation for 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The canonical SMILES for 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline is Nc1cc(Cl)ccc1Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
The InChIKey is GIAALOXMMYSMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4S/c15-9-3-6-12(11(16)7-9)20-14-18-17-13(8-1-2-8)19(14)10-4-5-10/h3,6-8,10H,1-2,4-5,16H2.
What are the key properties of 5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline?
5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline has a molecular weight of 306.82 g/mol, XLogP of 3.88, 4 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)sulfanyl]aniline is sourced from PubChem (CID 28557061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).