N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine

C16H21ClN8S — CID 155197560

IUPACN-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(Cc1ncc(Cl)cn1)SNc1nnc(-c2ccn(C)n2)n1C(C)C
InChIInChI=1S/C16H21ClN8S/c1-10(2)25-15(13-5-6-24(4)22-13)20-21-16(25)23-26-11(3)7-14-18-8-12(17)9-19-14/h5-6,8-11H,7H2,1-4H3,(H,21,23)
InChIKeyVMZYHYBBIPDDBB-UHFFFAOYSA-N
MW392.92 g/mol
LogP3.39
Rot. Bonds7

About N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine

N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 155197560) has the molecular formula C16H21ClN8S and a molecular weight of 392.92 g/mol. Its IUPAC name is N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID155197560
Molecular FormulaC16H21ClN8S
Molecular Weight392.92 g/mol
Exact Mass392.13
IUPAC NameN-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(Cc1ncc(Cl)cn1)SNc1nnc(-c2ccn(C)n2)n1C(C)C
InChIInChI=1S/C16H21ClN8S/c1-10(2)25-15(13-5-6-24(4)22-13)20-21-16(25)23-26-11(3)7-14-18-8-12(17)9-19-14/h5-6,8-11H,7H2,1-4H3,(H,21,23)
InChIKeyVMZYHYBBIPDDBB-UHFFFAOYSA-N
XLogP3.39
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.92
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine (CID 155197560) is N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine is CC(Cc1ncc(Cl)cn1)SNc1nnc(-c2ccn(C)n2)n1C(C)C.
What is the InChIKey of N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is VMZYHYBBIPDDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN8S/c1-10(2)25-15(13-5-6-24(4)22-13)20-21-16(25)23-26-11(3)7-14-18-8-12(17)9-19-14/h5-6,8-11H,7H2,1-4H3,(H,21,23).
What are the key properties of N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine?
N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 392.92 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(1-methylpyrazol-3-yl)-4-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 155197560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).