2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol

C14H16Cl3N5OS — CID 126669292

IUPAC2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol
SMILESCC(CCl)Nc1nnc(-c2cc(SCCO)cc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C14H16Cl3N5OS/c1-7(6-15)19-14-20-13(18)12(21-22-14)9-4-8(24-3-2-23)5-10(16)11(9)17/h4-5,7,23H,2-3,6H2,1H3,(H3,18,19,20,22)
InChIKeyGDXCVPHCDBVJPE-UHFFFAOYSA-N
MW408.74 g/mol
LogP3.55
Rot. Bonds7

About 2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol

2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol (PubChem CID 126669292) has the molecular formula C14H16Cl3N5OS and a molecular weight of 408.74 g/mol. Its IUPAC name is 2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol
PubChem CID126669292
Molecular FormulaC14H16Cl3N5OS
Molecular Weight408.74 g/mol
Exact Mass407.01
IUPAC Name2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol
SMILESCC(CCl)Nc1nnc(-c2cc(SCCO)cc(Cl)c2Cl)c(N)n1
InChIInChI=1S/C14H16Cl3N5OS/c1-7(6-15)19-14-20-13(18)12(21-22-14)9-4-8(24-3-2-23)5-10(16)11(9)17/h4-5,7,23H,2-3,6H2,1H3,(H3,18,19,20,22)
InChIKeyGDXCVPHCDBVJPE-UHFFFAOYSA-N
XLogP3.55
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.74
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol?
The IUPAC name of 2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol (CID 126669292) is 2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol.
What is the SMILES notation for 2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol?
The canonical SMILES for 2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol is CC(CCl)Nc1nnc(-c2cc(SCCO)cc(Cl)c2Cl)c(N)n1.
What is the InChIKey of 2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol?
The InChIKey is GDXCVPHCDBVJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3N5OS/c1-7(6-15)19-14-20-13(18)12(21-22-14)9-4-8(24-3-2-23)5-10(16)11(9)17/h4-5,7,23H,2-3,6H2,1H3,(H3,18,19,20,22).
What are the key properties of 2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol?
2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol has a molecular weight of 408.74 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-3-(1-chloropropan-2-ylamino)-1,2,4-triazin-6-yl]-4,5-dichlorophenyl]sulfanylethanol is sourced from PubChem (CID 126669292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).