3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine

C13H25N5S — CID 64648752

IUPAC3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine
SMILESCCCC(NCC)C(CC)Sc1nnnn1C1CC1
InChIInChI=1S/C13H25N5S/c1-4-7-11(14-6-3)12(5-2)19-13-15-16-17-18(13)10-8-9-10/h10-12,14H,4-9H2,1-3H3
InChIKeyYTVKDJPKFNODPX-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.66
Rot. Bonds9

About 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine

3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine (PubChem CID 64648752) has the molecular formula C13H25N5S and a molecular weight of 283.44 g/mol. Its IUPAC name is 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine.

Molecular Properties

Compound Name3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine
PubChem CID64648752
Molecular FormulaC13H25N5S
Molecular Weight283.44 g/mol
Exact Mass283.18
IUPAC Name3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine
SMILESCCCC(NCC)C(CC)Sc1nnnn1C1CC1
InChIInChI=1S/C13H25N5S/c1-4-7-11(14-6-3)12(5-2)19-13-15-16-17-18(13)10-8-9-10/h10-12,14H,4-9H2,1-3H3
InChIKeyYTVKDJPKFNODPX-UHFFFAOYSA-N
XLogP2.66
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine?
The IUPAC name of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine (CID 64648752) is 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine.
What is the SMILES notation for 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine?
The canonical SMILES for 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine is CCCC(NCC)C(CC)Sc1nnnn1C1CC1.
What is the InChIKey of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine?
The InChIKey is YTVKDJPKFNODPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5S/c1-4-7-11(14-6-3)12(5-2)19-13-15-16-17-18(13)10-8-9-10/h10-12,14H,4-9H2,1-3H3.
What are the key properties of 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine?
3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine has a molecular weight of 283.44 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-ethylheptan-4-amine is sourced from PubChem (CID 64648752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).