N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine

C12H20N6S — CID 55239231

IUPACN-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nn(C)c(Sc2ncn[nH]2)c1CNC(C)(C)C
InChIInChI=1S/C12H20N6S/c1-8-9(6-14-12(2,3)4)10(18(5)17-8)19-11-13-7-15-16-11/h7,14H,6H2,1-5H3,(H,13,15,16)
InChIKeyOMWBGPBTLDTGSN-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.89
Rot. Bonds4

About N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 55239231) has the molecular formula C12H20N6S and a molecular weight of 280.40 g/mol. Its IUPAC name is N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID55239231
Molecular FormulaC12H20N6S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC NameN-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nn(C)c(Sc2ncn[nH]2)c1CNC(C)(C)C
InChIInChI=1S/C12H20N6S/c1-8-9(6-14-12(2,3)4)10(18(5)17-8)19-11-13-7-15-16-11/h7,14H,6H2,1-5H3,(H,13,15,16)
InChIKeyOMWBGPBTLDTGSN-UHFFFAOYSA-N
XLogP1.89
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine (CID 55239231) is N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine is Cc1nn(C)c(Sc2ncn[nH]2)c1CNC(C)(C)C.
What is the InChIKey of N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is OMWBGPBTLDTGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S/c1-8-9(6-14-12(2,3)4)10(18(5)17-8)19-11-13-7-15-16-11/h7,14H,6H2,1-5H3,(H,13,15,16).
What are the key properties of N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 280.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-dimethyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 55239231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).