trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide

C21H22N4O — CID 98784985

IUPACtrans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1nnc([C@H](NC(=O)[C@@H]2C[C@H]2c2ccccc2)c2ccccc2)n1C
InChIInChI=1S/C21H22N4O/c1-14-23-24-20(25(14)2)19(16-11-7-4-8-12-16)22-21(26)18-13-17(18)15-9-5-3-6-10-15/h3-12,17-19H,13H2,1-2H3,(H,22,26)/t17-,18+,19+/m0/s1
InChIKeyADFXCMWNNHMEHY-IPMKNSEASA-N
MW346.43 g/mol
LogP3.13
Rot. Bonds5

About trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 98784985) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID98784985
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Nametrans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide
SMILESCc1nnc([C@H](NC(=O)[C@@H]2C[C@H]2c2ccccc2)c2ccccc2)n1C
InChIInChI=1S/C21H22N4O/c1-14-23-24-20(25(14)2)19(16-11-7-4-8-12-16)22-21(26)18-13-17(18)15-9-5-3-6-10-15/h3-12,17-19H,13H2,1-2H3,(H,22,26)/t17-,18+,19+/m0/s1
InChIKeyADFXCMWNNHMEHY-IPMKNSEASA-N
XLogP3.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide (CID 98784985) is trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide is Cc1nnc([C@H](NC(=O)[C@@H]2C[C@H]2c2ccccc2)c2ccccc2)n1C.
What is the InChIKey of trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is ADFXCMWNNHMEHY-IPMKNSEASA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-23-24-20(25(14)2)19(16-11-7-4-8-12-16)22-21(26)18-13-17(18)15-9-5-3-6-10-15/h3-12,17-19H,13H2,1-2H3,(H,22,26)/t17-,18+,19+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 346.43 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 98784985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).