2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline

C12H14ClN3S — CID 62581388

IUPAC2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
SMILESCn1cc(SCCNc2ccccc2Cl)cn1
InChIInChI=1S/C12H14ClN3S/c1-16-9-10(8-15-16)17-7-6-14-12-5-3-2-4-11(12)13/h2-5,8-9,14H,6-7H2,1H3
InChIKeyAUAGRCQVRBVHJU-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.28
Rot. Bonds5

About 2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline

2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline (PubChem CID 62581388) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
PubChem CID62581388
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline
SMILESCn1cc(SCCNc2ccccc2Cl)cn1
InChIInChI=1S/C12H14ClN3S/c1-16-9-10(8-15-16)17-7-6-14-12-5-3-2-4-11(12)13/h2-5,8-9,14H,6-7H2,1H3
InChIKeyAUAGRCQVRBVHJU-UHFFFAOYSA-N
XLogP3.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline?
The IUPAC name of 2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline (CID 62581388) is 2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline.
What is the SMILES notation for 2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline?
The canonical SMILES for 2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline is Cn1cc(SCCNc2ccccc2Cl)cn1.
What is the InChIKey of 2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline?
The InChIKey is AUAGRCQVRBVHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-16-9-10(8-15-16)17-7-6-14-12-5-3-2-4-11(12)13/h2-5,8-9,14H,6-7H2,1H3.
What are the key properties of 2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline?
2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline has a molecular weight of 267.79 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1-methylpyrazol-4-yl)sulfanylethyl]aniline is sourced from PubChem (CID 62581388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).