N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine

C11H19N7S — CID 55238284

IUPACN-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1Sc1nnnn1C
InChIInChI=1S/C11H19N7S/c1-5-6-12-7-9-8(2)14-17(3)10(9)19-11-13-15-16-18(11)4/h12H,5-7H2,1-4H3
InChIKeyMFMQYZZKIJWKRY-UHFFFAOYSA-N
MW281.39 g/mol
LogP0.90
Rot. Bonds6

About N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine

N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 55238284) has the molecular formula C11H19N7S and a molecular weight of 281.39 g/mol. Its IUPAC name is N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID55238284
Molecular FormulaC11H19N7S
Molecular Weight281.39 g/mol
Exact Mass281.14
IUPAC NameN-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(C)c1Sc1nnnn1C
InChIInChI=1S/C11H19N7S/c1-5-6-12-7-9-8(2)14-17(3)10(9)19-11-13-15-16-18(11)4/h12H,5-7H2,1-4H3
InChIKeyMFMQYZZKIJWKRY-UHFFFAOYSA-N
XLogP0.90
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine (CID 55238284) is N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(C)c1Sc1nnnn1C.
What is the InChIKey of N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is MFMQYZZKIJWKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N7S/c1-5-6-12-7-9-8(2)14-17(3)10(9)19-11-13-15-16-18(11)4/h12H,5-7H2,1-4H3.
What are the key properties of N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 281.39 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-dimethyl-5-(1-methyltetrazol-5-yl)sulfanylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 55238284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).