(5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

C17H26N4O — CID 40554294

IUPAC(5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCC[C@@H](C)NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C17H26N4O/c1-3-12(2)20-15(22)16-5-13-4-14(6-16)8-17(7-13,9-16)21-11-18-10-19-21/h10-14H,3-9H2,1-2H3,(H,20,22)/t12-,13-,14+,16?,17?/m1/s1
InChIKeyGCWRYXUNDCRBDV-FECGAJCESA-N
MW302.42 g/mol
LogP2.49
Rot. Bonds4

About (5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide

(5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (PubChem CID 40554294) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is (5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
PubChem CID40554294
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name(5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
SMILESCC[C@@H](C)NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C17H26N4O/c1-3-12(2)20-15(22)16-5-13-4-14(6-16)8-17(7-13,9-16)21-11-18-10-19-21/h10-14H,3-9H2,1-2H3,(H,20,22)/t12-,13-,14+,16?,17?/m1/s1
InChIKeyGCWRYXUNDCRBDV-FECGAJCESA-N
XLogP2.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide (CID 40554294) is (5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is CC[C@@H](C)NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of (5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
The InChIKey is GCWRYXUNDCRBDV-FECGAJCESA-N. The full InChI is InChI=1S/C17H26N4O/c1-3-12(2)20-15(22)16-5-13-4-14(6-16)8-17(7-13,9-16)21-11-18-10-19-21/h10-14H,3-9H2,1-2H3,(H,20,22)/t12-,13-,14+,16?,17?/m1/s1.
What are the key properties of (5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide?
(5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide has a molecular weight of 302.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-N-[(2R)-butan-2-yl]-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide is sourced from PubChem (CID 40554294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).