(3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine

C15H18N4O — CID 97327470

IUPAC(3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine
SMILESc1cc(N[C@H]2CCOC2)cc(-c2n[nH]c(C3CC3)n2)c1
InChIInChI=1S/C15H18N4O/c1-2-11(15-17-14(18-19-15)10-4-5-10)8-12(3-1)16-13-6-7-20-9-13/h1-3,8,10,13,16H,4-7,9H2,(H,17,18,19)/t13-/m0/s1
InChIKeyBDMROWSZXLVGCF-ZDUSSCGKSA-N
MW270.34 g/mol
LogP2.55
Rot. Bonds4

About (3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine

(3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine (PubChem CID 97327470) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is (3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine
PubChem CID97327470
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name(3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine
SMILESc1cc(N[C@H]2CCOC2)cc(-c2n[nH]c(C3CC3)n2)c1
InChIInChI=1S/C15H18N4O/c1-2-11(15-17-14(18-19-15)10-4-5-10)8-12(3-1)16-13-6-7-20-9-13/h1-3,8,10,13,16H,4-7,9H2,(H,17,18,19)/t13-/m0/s1
InChIKeyBDMROWSZXLVGCF-ZDUSSCGKSA-N
XLogP2.55
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine?
The IUPAC name of (3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine (CID 97327470) is (3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine.
What is the SMILES notation for (3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine?
The canonical SMILES for (3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine is c1cc(N[C@H]2CCOC2)cc(-c2n[nH]c(C3CC3)n2)c1.
What is the InChIKey of (3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine?
The InChIKey is BDMROWSZXLVGCF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N4O/c1-2-11(15-17-14(18-19-15)10-4-5-10)8-12(3-1)16-13-6-7-20-9-13/h1-3,8,10,13,16H,4-7,9H2,(H,17,18,19)/t13-/m0/s1.
What are the key properties of (3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine?
(3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine has a molecular weight of 270.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]oxolan-3-amine is sourced from PubChem (CID 97327470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).