2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone

C13H12Cl2N4OS — CID 40956409

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone
SMILESNc1nc(SCC(=O)c2ccc([C@H]3CC3(Cl)Cl)cc2)n[nH]1
InChIInChI=1S/C13H12Cl2N4OS/c14-13(15)5-9(13)7-1-3-8(4-2-7)10(20)6-21-12-17-11(16)18-19-12/h1-4,9H,5-6H2,(H3,16,17,18,19)/t9-/m1/s1
InChIKeyYZJKFJKYEFAOOY-SECBINFHSA-N
MW343.24 g/mol
LogP3.02
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone (PubChem CID 40956409) has the molecular formula C13H12Cl2N4OS and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone
PubChem CID40956409
Molecular FormulaC13H12Cl2N4OS
Molecular Weight343.24 g/mol
Exact Mass342.01
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone
SMILESNc1nc(SCC(=O)c2ccc([C@H]3CC3(Cl)Cl)cc2)n[nH]1
InChIInChI=1S/C13H12Cl2N4OS/c14-13(15)5-9(13)7-1-3-8(4-2-7)10(20)6-21-12-17-11(16)18-19-12/h1-4,9H,5-6H2,(H3,16,17,18,19)/t9-/m1/s1
InChIKeyYZJKFJKYEFAOOY-SECBINFHSA-N
XLogP3.02
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone (CID 40956409) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone is Nc1nc(SCC(=O)c2ccc([C@H]3CC3(Cl)Cl)cc2)n[nH]1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone?
The InChIKey is YZJKFJKYEFAOOY-SECBINFHSA-N. The full InChI is InChI=1S/C13H12Cl2N4OS/c14-13(15)5-9(13)7-1-3-8(4-2-7)10(20)6-21-12-17-11(16)18-19-12/h1-4,9H,5-6H2,(H3,16,17,18,19)/t9-/m1/s1.
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone has a molecular weight of 343.24 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[(1R)-2,2-dichlorocyclopropyl]phenyl]ethanone is sourced from PubChem (CID 40956409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).