3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine

C12H14ClN5O — CID 154767727

IUPAC3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine
SMILESClc1cnccc1NC[C@@H]1CCO[C@@H]1c1ncn[nH]1
InChIInChI=1S/C12H14ClN5O/c13-9-6-14-3-1-10(9)15-5-8-2-4-19-11(8)12-16-7-17-18-12/h1,3,6-8,11H,2,4-5H2,(H,14,15)(H,16,17,18)/t8-,11-/m0/s1
InChIKeyJQEQGJVLMOHEKE-KWQFWETISA-N
MW279.73 g/mol
LogP2.04
Rot. Bonds4

About 3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine

3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine (PubChem CID 154767727) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine
PubChem CID154767727
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine
SMILESClc1cnccc1NC[C@@H]1CCO[C@@H]1c1ncn[nH]1
InChIInChI=1S/C12H14ClN5O/c13-9-6-14-3-1-10(9)15-5-8-2-4-19-11(8)12-16-7-17-18-12/h1,3,6-8,11H,2,4-5H2,(H,14,15)(H,16,17,18)/t8-,11-/m0/s1
InChIKeyJQEQGJVLMOHEKE-KWQFWETISA-N
XLogP2.04
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine?
The IUPAC name of 3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine (CID 154767727) is 3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine.
What is the SMILES notation for 3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine?
The canonical SMILES for 3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine is Clc1cnccc1NC[C@@H]1CCO[C@@H]1c1ncn[nH]1.
What is the InChIKey of 3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine?
The InChIKey is JQEQGJVLMOHEKE-KWQFWETISA-N. The full InChI is InChI=1S/C12H14ClN5O/c13-9-6-14-3-1-10(9)15-5-8-2-4-19-11(8)12-16-7-17-18-12/h1,3,6-8,11H,2,4-5H2,(H,14,15)(H,16,17,18)/t8-,11-/m0/s1.
What are the key properties of 3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine?
3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine has a molecular weight of 279.73 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(2S,3S)-2-(1H-1,2,4-triazol-5-yl)oxolan-3-yl]methyl]pyridin-4-amine is sourced from PubChem (CID 154767727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).