2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine

C12H21N5S — CID 113455919

IUPAC2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine
SMILESCC#CCCSc1nnnn1CCNC(C)(C)C
InChIInChI=1S/C12H21N5S/c1-5-6-7-10-18-11-14-15-16-17(11)9-8-13-12(2,3)4/h13H,7-10H2,1-4H3
InChIKeyJHABEMKTBVJOBV-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.57
Rot. Bonds6

About 2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine

2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine (PubChem CID 113455919) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine
PubChem CID113455919
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine
SMILESCC#CCCSc1nnnn1CCNC(C)(C)C
InChIInChI=1S/C12H21N5S/c1-5-6-7-10-18-11-14-15-16-17(11)9-8-13-12(2,3)4/h13H,7-10H2,1-4H3
InChIKeyJHABEMKTBVJOBV-UHFFFAOYSA-N
XLogP1.57
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-[5-(3-methylsulfanylpropylsulfanyl)tetrazol-1-yl]ethyl]propan-2-amine
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2-[5-[2-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylethylsulfanyl]tetrazol-1-yl]-N,N-dimethylethanamine
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine (CID 113455919) is 2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine is CC#CCCSc1nnnn1CCNC(C)(C)C.
What is the InChIKey of 2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine?
The InChIKey is JHABEMKTBVJOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-5-6-7-10-18-11-14-15-16-17(11)9-8-13-12(2,3)4/h13H,7-10H2,1-4H3.
What are the key properties of 2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine?
2-methyl-N-[2-(5-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine has a molecular weight of 267.40 g/mol, XLogP of 1.57, 6 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-pent-3-ynylsulfanyltetrazol-1-yl)ethyl]propan-2-amine is sourced from PubChem (CID 113455919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).