[1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride

C8H16Cl2N4O2 — CID 138008238

IUPAC[1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride
SMILESCl.Cl.NC[C@@H]1COC[C@H]1n1cc(CO)nn1
InChIInChI=1S/C8H14N4O2.2ClH/c9-1-6-4-14-5-8(6)12-2-7(3-13)10-11-12;;/h2,6,8,13H,1,3-5,9H2;2*1H/t6-,8-;;/m1../s1
InChIKeyKYJCZEKSQHPZQP-QGTMZHJHSA-N
MW271.15 g/mol
LogP-0.24
Rot. Bonds3

About [1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride

[1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride (PubChem CID 138008238) has the molecular formula C8H16Cl2N4O2 and a molecular weight of 271.15 g/mol. Its IUPAC name is [1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride.

Molecular Properties

Compound Name[1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride
PubChem CID138008238
Molecular FormulaC8H16Cl2N4O2
Molecular Weight271.15 g/mol
Exact Mass270.07
IUPAC Name[1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride
SMILESCl.Cl.NC[C@@H]1COC[C@H]1n1cc(CO)nn1
InChIInChI=1S/C8H14N4O2.2ClH/c9-1-6-4-14-5-8(6)12-2-7(3-13)10-11-12;;/h2,6,8,13H,1,3-5,9H2;2*1H/t6-,8-;;/m1../s1
InChIKeyKYJCZEKSQHPZQP-QGTMZHJHSA-N
XLogP-0.24
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride?
The IUPAC name of [1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride (CID 138008238) is [1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride.
What is the SMILES notation for [1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride?
The canonical SMILES for [1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride is Cl.Cl.NC[C@@H]1COC[C@H]1n1cc(CO)nn1.
What is the InChIKey of [1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride?
The InChIKey is KYJCZEKSQHPZQP-QGTMZHJHSA-N. The full InChI is InChI=1S/C8H14N4O2.2ClH/c9-1-6-4-14-5-8(6)12-2-7(3-13)10-11-12;;/h2,6,8,13H,1,3-5,9H2;2*1H/t6-,8-;;/m1../s1.
What are the key properties of [1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride?
[1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride has a molecular weight of 271.15 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3S,4S)-4-(aminomethyl)oxolan-3-yl]triazol-4-yl]methanol;dihydrochloride is sourced from PubChem (CID 138008238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).