4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole

C23H29N3O — CID 118730791

IUPAC4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole
SMILESC=C1CCC[C@]2(C)CCC(c3cn(-c4cccc(OC)c4)nn3)=CC[C@@]12C
InChIInChI=1S/C23H29N3O/c1-17-7-6-12-22(2)13-10-18(11-14-23(17,22)3)21-16-26(25-24-21)19-8-5-9-20(15-19)27-4/h5,8-9,11,15-16H,1,6-7,10,12-14H2,2-4H3/t22-,23+/m1/s1
InChIKeyCRMDRQSGVVNFGA-PKTZIBPZSA-N
MW363.51 g/mol
LogP5.60
Rot. Bonds3

About 4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole

4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole (PubChem CID 118730791) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole.

Molecular Properties

Compound Name4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole
PubChem CID118730791
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole
SMILESC=C1CCC[C@]2(C)CCC(c3cn(-c4cccc(OC)c4)nn3)=CC[C@@]12C
InChIInChI=1S/C23H29N3O/c1-17-7-6-12-22(2)13-10-18(11-14-23(17,22)3)21-16-26(25-24-21)19-8-5-9-20(15-19)27-4/h5,8-9,11,15-16H,1,6-7,10,12-14H2,2-4H3/t22-,23+/m1/s1
InChIKeyCRMDRQSGVVNFGA-PKTZIBPZSA-N
XLogP5.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole with MolForge

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Related Compounds

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CID 11638573
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
3-(1-(3-methoxyphenyl)-1H-tetrazol-5-yl)-1-phenylpropan-1-one
CID 46890308
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 164616950
trans-(1R,2S)-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164624797
trans-(1R,2S)-N-[[1-(3,5-dimethoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164629161
1H-1,2,3-Triazole, 1,4-bis(4-methoxyphenyl)-
CID 11694809
1-Benzyl-4-(4-methoxyphenyl)-1h-1,2,3-triazole
CID 25185932
4-(4-Methoxyphenyl)-1-(4-phenoxyphenyl)triazole
CID 11493912
4-[4-(4-Methoxyphenyl)triazol-1-yl]aniline;hydrochloride
CID 11702201
4-(4-Methoxyphenyl)-1-[(4-methylphenyl)methyl]triazole
CID 24789344

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole?
The IUPAC name of 4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole (CID 118730791) is 4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole.
What is the SMILES notation for 4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole?
The canonical SMILES for 4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole is C=C1CCC[C@]2(C)CCC(c3cn(-c4cccc(OC)c4)nn3)=CC[C@@]12C.
What is the InChIKey of 4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole?
The InChIKey is CRMDRQSGVVNFGA-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H29N3O/c1-17-7-6-12-22(2)13-10-18(11-14-23(17,22)3)21-16-26(25-24-21)19-8-5-9-20(15-19)27-4/h5,8-9,11,15-16H,1,6-7,10,12-14H2,2-4H3/t22-,23+/m1/s1.
What are the key properties of 4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole?
4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole has a molecular weight of 363.51 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,9aR)-4a,9a-dimethyl-4-methylidene-1,2,3,5,8,9-hexahydrobenzo[7]annulen-7-yl]-1-(3-methoxyphenyl)triazole is sourced from PubChem (CID 118730791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).