N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine

C8H13N5 — CID 107042700

IUPACN-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1nnn(C)n1
InChIInChI=1S/C8H13N5/c1-4-5-7(2)9-6-8-10-12-13(3)11-8/h1,7,9H,5-6H2,2-3H3
InChIKeyHTSIVVRGLGTBON-UHFFFAOYSA-N
MW179.23 g/mol
LogP-0.29
Rot. Bonds4

About N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine

N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine (PubChem CID 107042700) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine
PubChem CID107042700
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC NameN-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1nnn(C)n1
InChIInChI=1S/C8H13N5/c1-4-5-7(2)9-6-8-10-12-13(3)11-8/h1,7,9H,5-6H2,2-3H3
InChIKeyHTSIVVRGLGTBON-UHFFFAOYSA-N
XLogP-0.29
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine?
The IUPAC name of N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine (CID 107042700) is N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine?
The canonical SMILES for N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine is C#CCC(C)NCc1nnn(C)n1.
What is the InChIKey of N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine?
The InChIKey is HTSIVVRGLGTBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5/c1-4-5-7(2)9-6-8-10-12-13(3)11-8/h1,7,9H,5-6H2,2-3H3.
What are the key properties of N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine?
N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine has a molecular weight of 179.23 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyltetrazol-5-yl)methyl]pent-4-yn-2-amine is sourced from PubChem (CID 107042700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).