2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine

C12H23N5S — CID 114476906

IUPAC2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine
SMILESC=C(C)CCSc1nnnn1CCNC(C)(C)C
InChIInChI=1S/C12H23N5S/c1-10(2)6-9-18-11-14-15-16-17(11)8-7-13-12(3,4)5/h13H,1,6-9H2,2-5H3
InChIKeyAHPXHUAVSRUVCQ-UHFFFAOYSA-N
MW269.42 g/mol
LogP2.12
Rot. Bonds7

About 2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine

2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine (PubChem CID 114476906) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is 2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine
PubChem CID114476906
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC Name2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine
SMILESC=C(C)CCSc1nnnn1CCNC(C)(C)C
InChIInChI=1S/C12H23N5S/c1-10(2)6-9-18-11-14-15-16-17(11)8-7-13-12(3,4)5/h13H,1,6-9H2,2-5H3
InChIKeyAHPXHUAVSRUVCQ-UHFFFAOYSA-N
XLogP2.12
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine (CID 114476906) is 2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine is C=C(C)CCSc1nnnn1CCNC(C)(C)C.
What is the InChIKey of 2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine?
The InChIKey is AHPXHUAVSRUVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-10(2)6-9-18-11-14-15-16-17(11)8-7-13-12(3,4)5/h13H,1,6-9H2,2-5H3.
What are the key properties of 2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine?
2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine has a molecular weight of 269.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[5-(3-methylbut-3-enylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine is sourced from PubChem (CID 114476906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).