(1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide

C21H20N4O — CID 124882366

IUPAC(1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
SMILESO=C(Nc1ccccc1-c1ncn[nH]1)[C@@H]1C[C@@]12CCCc1ccccc12
InChIInChI=1S/C21H20N4O/c26-20(24-18-10-4-2-8-15(18)19-22-13-23-25-19)17-12-21(17)11-5-7-14-6-1-3-9-16(14)21/h1-4,6,8-10,13,17H,5,7,11-12H2,(H,24,26)(H,22,23,25)/t17-,21+/m0/s1
InChIKeyWQLOVMXAGFICCQ-LAUBAEHRSA-N
MW344.42 g/mol
LogP3.70
Rot. Bonds3

About (1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide

(1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide (PubChem CID 124882366) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is (1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide.

Molecular Properties

Compound Name(1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
PubChem CID124882366
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name(1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
SMILESO=C(Nc1ccccc1-c1ncn[nH]1)[C@@H]1C[C@@]12CCCc1ccccc12
InChIInChI=1S/C21H20N4O/c26-20(24-18-10-4-2-8-15(18)19-22-13-23-25-19)17-12-21(17)11-5-7-14-6-1-3-9-16(14)21/h1-4,6,8-10,13,17H,5,7,11-12H2,(H,24,26)(H,22,23,25)/t17-,21+/m0/s1
InChIKeyWQLOVMXAGFICCQ-LAUBAEHRSA-N
XLogP3.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1'S,4R)-N-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 97218615
(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylic acid
CID 94419963
1,1-dioxo-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]thietane-3-carboxamide
CID 171678761
(1'R,4R)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 97219151
N-piperidin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide;hydrochloride
CID 119427333
(1'S,4S)-N-(5-methoxy-1,3-dimethylpyrazol-4-yl)spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 97065291
(1'R,4R)-N-[1-(2-methoxyethyl)pyrazol-4-yl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 97063111
N-[2-(1H-1,2,4-triazol-5-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 71910449
(1'S,4S)-N-[4-[methoxy(methyl)carbamoyl]phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 99812632
(2-hydroxyphenyl)-[(1'S,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]methanone
CID 139114969
N-piperidin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxamide
CID 119426712
(1'S,4R)-N-[(1S,2R)-2-carbamoylcyclohexyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide
CID 124780671

Frequently Asked Questions

What is the IUPAC name of (1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide?
The IUPAC name of (1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide (CID 124882366) is (1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide.
What is the SMILES notation for (1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide?
The canonical SMILES for (1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide is O=C(Nc1ccccc1-c1ncn[nH]1)[C@@H]1C[C@@]12CCCc1ccccc12.
What is the InChIKey of (1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide?
The InChIKey is WQLOVMXAGFICCQ-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H20N4O/c26-20(24-18-10-4-2-8-15(18)19-22-13-23-25-19)17-12-21(17)11-5-7-14-6-1-3-9-16(14)21/h1-4,6,8-10,13,17H,5,7,11-12H2,(H,24,26)(H,22,23,25)/t17-,21+/m0/s1.
What are the key properties of (1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide?
(1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4S)-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxamide is sourced from PubChem (CID 124882366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).