(2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane]

C11H11N5 — CID 58708474

IUPAC(2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane]
SMILESc1n[nH]c(-c2n[nH]c3c2C[C@@H]2[C@H]3C23CC3)n1
InChIInChI=1S/C11H11N5/c1-2-11(1)6-3-5-8(7(6)11)14-15-9(5)10-12-4-13-16-10/h4,6-7H,1-3H2,(H,14,15)(H,12,13,16)/t6-,7-/m1/s1
InChIKeyVICJUXFALHXVNO-RNFRBKRXSA-N
MW213.24 g/mol
LogP1.24
Rot. Bonds1

About (2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane]

(2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane] (PubChem CID 58708474) has the molecular formula C11H11N5 and a molecular weight of 213.24 g/mol. Its IUPAC name is (2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane].

Molecular Properties

Compound Name(2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane]
PubChem CID58708474
Molecular FormulaC11H11N5
Molecular Weight213.24 g/mol
Exact Mass213.10
IUPAC Name(2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane]
SMILESc1n[nH]c(-c2n[nH]c3c2C[C@@H]2[C@H]3C23CC3)n1
InChIInChI=1S/C11H11N5/c1-2-11(1)6-3-5-8(7(6)11)14-15-9(5)10-12-4-13-16-10/h4,6-7H,1-3H2,(H,14,15)(H,12,13,16)/t6-,7-/m1/s1
InChIKeyVICJUXFALHXVNO-RNFRBKRXSA-N
XLogP1.24
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane] with MolForge

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Related Compounds

(2R,3R,4S)-3-prop-2-enyl-7-(1H-1,2,4-triazol-5-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene
CID 57933525
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
CID 50954227

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane]?
The IUPAC name of (2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane] (CID 58708474) is (2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane].
What is the SMILES notation for (2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane]?
The canonical SMILES for (2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane] is c1n[nH]c(-c2n[nH]c3c2C[C@@H]2[C@H]3C23CC3)n1.
What is the InChIKey of (2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane]?
The InChIKey is VICJUXFALHXVNO-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H11N5/c1-2-11(1)6-3-5-8(7(6)11)14-15-9(5)10-12-4-13-16-10/h4,6-7H,1-3H2,(H,14,15)(H,12,13,16)/t6-,7-/m1/s1.
What are the key properties of (2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane]?
(2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane] has a molecular weight of 213.24 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-7-(1H-1,2,4-triazol-5-yl)spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopropane] is sourced from PubChem (CID 58708474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).